[ CAS No. 290-87-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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2D 3D

Structure of 290-87-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 290-87-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 290-87-9 ]

SDS Specification

Alternatived Products of [ 290-87-9 ]

Product Details of [ 290-87-9 ]

CAS No. :	290-87-9	MDL No. :	MFCD00006044
Formula :	C₃H₃N₃	Boiling Point :	-
Linear Structure Formula :	(HCN)₃	InChI Key :	JIHQDMXYYFUGFV-UHFFFAOYSA-N
M.W :	81.08	Pubchem ID :	9262
Synonyms :

Calculated chemistry of [ 290-87-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	19.83
TPSA :	38.67 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	5.63 mg/ml ; 0.0695 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	26.4 mg/ml ; 0.325 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	5.57 mg/ml ; 0.0687 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Safety of [ 290-87-9 ]

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P501-P201-P264-P280-P308+P313-P305+P351+P338+P310	UN#:	2928
Hazard Statements:	H302-H315-H318-H360	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 290-87-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 290-87-9 ]
Downstream synthetic route of [ 290-87-9 ]

[ 290-87-9 ] Synthesis Path-Upstream 1~1

1
[ 290-87-9 ]
[ 24234-61-5 ]
[ 87379-42-8 ]

Reference： [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1992, vol. 28, # 9, p. 1054 - 1059[2] Khimiya Geterotsiklicheskikh Soedinenii, 1992, # 9, p. 1243 - 1249

[ 290-87-9 ] Synthesis Path-Downstream 1~13

1
[ 109-99-9 ]
[ 290-87-9 ]
[ 13754-19-3 ]
[ 120-73-0 ]

Reference： [1]Journal of the American Chemical Society,1955,vol. 77,p. 6559

2
[ 123-91-1 ]
[ 290-87-9 ]
[ 13754-19-3 ]
[ 120-73-0 ]

Reference： [1]Journal of the American Chemical Society,1955,vol. 77,p. 6559

3
[ 290-87-9 ]
[ 13754-19-3 ]
[ 68-12-2 ]
[ 120-73-0 ]

Reference： [1]Journal of the American Chemical Society,1955,vol. 77,p. 6559

4
[ 290-87-9 ]
[ 13754-19-3 ]
[ 71-43-2 ]
[ 120-73-0 ]

Reference： [1]Journal of the American Chemical Society,1955,vol. 77,p. 6559

5
[ 290-87-9 ]
[ 13754-19-3 ]
[ 120-73-0 ]

Reference： [1]Journal of the American Chemical Society,1955,vol. 77,p. 6559
[2]Journal of the American Chemical Society,1955,vol. 77,p. 6559

6
[ 290-87-9 ]
[ 67342-99-8 ]
[ 74631-99-5 ]

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 359 - 368

7
[ 290-87-9 ]
methylhydrazine hydrochloride [ No CAS ]
[ 6086-21-1 ]

Reference： [1]Journal of Organic Chemistry,1956,vol. 21,p. 1037

8
[ 290-87-9 ]
[2-(5-hydrazinomethyl-1H-indol-3-yl)-ethyl]-dimethyl-amine [ No CAS ]
[ 144034-80-0 ]

Yield	Reaction Conditions	Operation in experiment
55%	In ethanol;Heating / reflux;Product distribution / selectivity;	Example 2: Preparation of Rizatriptan:; A solution of [2- (5-Hydrazinomethyl-lH-indol-3-yl)-ethyl]-dimethyl-amine (3.1g, 85% purity, 11.9 mmol) and 1,3, 5-triazine (0.69g, 8.5 mmol) in ethanol (50 ml) is refluxed over night. The solution is then diluted with tert-butyl methylether (TBME), and the precipitated ammonium salts are filtered off. Removal of the solvent on the rotavapor produces 3.6g of an oil which is chromatographed on silica (CH2CI2 : MeOH : NH40H 98: 2: 1 to 95: 5: 1 v: v: v) to give 1.75g (55%) of the product, dimethyl- [2- (5- [1, 2,4] triazol-1-ylmethyl-1 H-indol-3-yl)- ethyl] amine (Rizatriptan). HPLC retention time: 4.0 min.

Reference： [1]Patent: WO2005/75422,2005,A1 .Location in patent: Page/Page column 40

9
[ 290-87-9 ]
formic acid N'-[3-(2-dimethyl-amino-ethyl)-1H-indol-5-ylmethyl]hydrazide dihydrochloride [ No CAS ]
[ 144034-80-0 ]

Yield	Reaction Conditions	Operation in experiment
84%		Example 19: Dimethyl- [2- (5- [1, 2,4] triazol-1-ylmethyl-1H-indol-3-yl)-ethyl]-amine (Rizatriptane); A solution of the dihydrochloride of formic acid N'- [3- (2-dimethylamino-ethyl)-1H-indol-5- ylmethyl]-hydrazide (Example 18; 6.665g, 20 mmol), and 1,3, 5-triazine (1.081g, 13.3 mmol) in ethanol (50 ml) is heated at reflux for six hours under a nitrogen atmosphere. From the slightly hazy yellow solution, the solvent is removed on the rotavapor, and the yellow residue is stirred with sodium hydroxide (100 ml 2N solution) and chloroform (100 ml). The organic layer is separated, washed with water (100 ml) and brine (100 ml) and dried (sodium sulfate). Removal of the solvent gives the product (4.54g, 84%) as a slightly brown oil which solidifies on standing.'H-NMR (CDC13, 300 MHz) 8 2.26 (s, 6 H, N (CH3) 2) ; 2.56 (m, 2 H, CH2) ; 2.83 (m, 2 H, CH2NMe2) ; 5.27 (s, 2 H, CH2N) ; 6.88 (d, 1 H, J = 2.0 Hz, H-2); 6.92 (dd, 1 H, J = 8.2 Hz, J = 1.8 Hz, H-6); 7.15 (d, 1 H, H-7); 7.40 (d, 1 H, H-4); 7.84 (s, 1 H, triazol H- ?) ; 7.89 (s, 1 H, triazol H- ?) ; 9.24 (br s, 1 H, NH).'3C-NMR (CDC13, 75 MHz) 8 23.68 (CH2) ; 45.50 (N (CH3) 2) ; 54.88 (CH2N) ; 60.31 (CH2NMe2) ; 112.18 (C-7); 114.01 (C-3); 119.26 (C-4); 122.26 (C-6); 123.24 (C-2); 124.94 (C-5); 127.87 (C-9); 136.53 (C-8); 143.00 (triazol C-5); 151.88 (triazol C-3).

Reference： [1]Patent: WO2005/75422,2005,A1 .Location in patent: Page/Page column 50-51

10
[ 290-87-9 ]
[ 126674-77-9 ]
[ 379228-58-7 ]

Yield	Reaction Conditions	Operation in experiment
	With piperidine; In methanol; at 70℃; for 24h;Product distribution / selectivity;	A portion (0.5 g) of the 2: 1 mixture of 2-amino-4,6-difluorobenzonitrile and 4-amino-2,6-difluorobenzonitrile described in Example 1 was purified by column chromatography on silica using increasingly polar mixtures of methylene chloride and methanol as eluent. There was thus obtained 2-amino-4,6-difluorobenzonitrile (0.15 g). A mixture of the material so obtained, concentrated aqueous sulphuric acid (80%; 4 ml) and water (1 ml) was heated to30 1000C for 15 hours. The resultant solution was cooled to ambient temperature, diluted with water and basified by the addition of 1OM aqueous sodium hydroxide solution and washed with ethyl acetate (10 ml). The resultant aqueous solution was neutralised by the addition of dilute aqueous hydrochloric acid solution and extracted with ethyl acetate (20 ml). The EPO <DP n="54"/>organic layer was dried over magnesium sulphate and evaporated. There was thus obtained <strong>[126674-77-9]2-amino-4,6-difluorobenzoic acid</strong> as a colourless solid (0.11 g; 97% HPLC purity using Method B, retention time 6.87 minutes); NMR Spectrum: (DMSOd6) 6.25 (m, IH), 6.4 (m, IH). A mixture of the material so obtained, 1,3,5-triazene (0.044 g), methanol (4 ml) and piperidine (0.038 ml) was heated to 7O0C for 24 hours. The resultant mixture was cooled to ambient temperature and evaporated. Diethyl ether (3 ml) and ethyl acetate (1 ml) were added and the resultant solid was isolated and washed with diethyl ether (1 ml). There was thus obtained 5,7-difluoro-3,4-dihydroquinazolin-4-one (0.048 g).

Reference： [1]Patent: WO2006/64217,2006,A2 .Location in patent: Page/Page column 52-53

11
[ 290-87-9 ]
[ 169045-04-9 ]
[ 950577-05-6 ]

Yield	Reaction Conditions	Operation in experiment
63%	With piperidine; In methanol; for 1.0h;Heating / reflux;	6-Bromo-7-methoxy-3H-quinazolin-4-one 2-Amino-5-bromo-4-methoxybenzoic acid (1.56 g, 6.34 mmol) is dissolved in methanol (15 ml), treated with piperidine (0.063 ml, 0.63 mmol) and 1,3,5-triazine (772 mg, 9.5 mmol) and refluxed for one hour. After cooling to room temperature, the resulting crystals are filtered off with suction and washed with methanol. The desired product is obtained in 63% yield (1.01 g). 1H-NMR (300 MHz, DMSO-d6): delta 3.95 (s, 3H), 7.20 (s, 1H), 8.08 (s, 1H), 8.16 (s, 1H), 12.2 (br, 1H).

Reference： [1]Patent: US2009/186911,2009,A1 .Location in patent: Page/Page column 39-40

12
[ 290-87-9 ]
[ 5930-94-9 ]
[ 272-50-4 ]

Reference： [1]Journal of Organic Chemistry,2013,vol. 78,p. 8614 - 8623

13
[ 290-87-9 ]
[ 108290-86-4 ]
[ 5655-01-6 ]

Yield	Reaction Conditions	Operation in experiment
94.3%	In ethanol; at 190℃;	154 g of 2-amino-3-carboxypyrroleethyl ester was added to 500 ml of ethanol to obtain an organic mixed solution of 2-amino-3-carboxypyrroleethyl ester; and an organic mixed solution of 2-amino-3-carboxypyrroleethyl ester 81 g, i.e., 1 mol of 1,3,5-triazine was added, and the mixture was heated to reflux at 190 C, stirred until the reaction was completed, poured into ice water, filtered, and solid was collected, and solid was then beaten with acetone to obtain 127.3 g of 4-hydroxypyrrolopyrimidine. The yield was 94.3%.

Reference： [1]Patent: CN109824675,2019,A .Location in patent: Paragraph 0114-0117; 0119-0120

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Isomers

Historical Records

Related Parent Nucleus of
[ 290-87-9 ]

Triazines

[ 2831-66-5 ]

2,4-Dichloro-1,3,5-triazine

Similarity: 0.50

[ 108-80-5 ]

1,3,5-Triazinane-2,4,6-trione

Similarity: 0.50

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P101	If medical advice is needed,have product container or label at hand.
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Prevention
Code	Phrase
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P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P310	Immediately call a POISON CENTER or doctor/physician.
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P321
P322
P330	Rinse mouth.
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P334	Immerse in cool water/wrap n wet bandages.
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P401
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H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H242	Heating may cause a fire
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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H336	May cause drowsiness or dizziness
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H341	Suspected of causing genetic defects
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H361d	Suspected of damaging the unborn child
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H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 290-87-9 ] {[proInfo.proName]}

Quality Control of [ 290-87-9 ]

Related Doc. of [ 290-87-9 ]

Product Details of [ 290-87-9 ]

Calculated chemistry of [ 290-87-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 290-87-9 ]

Application In Synthesis of [ 290-87-9 ]

[ 290-87-9 ] Synthesis Path-Upstream 1~1

[ 290-87-9 ] Synthesis Path-Downstream 1~13

Related Parent Nucleus of [ 290-87-9 ]

Triazines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Parent Nucleus of
[ 290-87-9 ]