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[ CAS No. 5794-88-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

2D 3D

Chemical Structure| 5794-88-7

Chemical Structure| 5794-88-7

Structure of 5794-88-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5794-88-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5794-88-7 ]

SDS Specification

Alternatived Products of [ 5794-88-7 ]

Product Citations

Product Details of [ 5794-88-7 ]

CAS No. :	5794-88-7	MDL No. :	MFCD00007823
Formula :	C₇H₆BrNO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CUKXRHLWPSBCTI-UHFFFAOYSA-N
M.W :	216.03	Pubchem ID :	79858
Synonyms :

Calculated chemistry of [ 5794-88-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.51
TPSA :	63.32 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.45
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.617 mg/ml ; 0.00286 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.578 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.16 mg/ml ; 0.00536 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Safety of [ 5794-88-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5794-88-7 ]

* 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 [ 5794-88-7 ]
Downstream synthetic route of [ 5794-88-7 ]

[ 5794-88-7 ] Synthesis Path-Upstream 1~1

1
[ 3473-63-0 ]
[ 5794-88-7 ]
[ 155690-79-2 ]

Yield	Reaction Conditions	Operation in experiment
91%	for 16 h; Heating / reflux	To a 1.2 M solution of 5-bromoanthranilic acid (1 equiv) in N,N-dimethylformamide was added formamidine acetate (1 equiv). The mixture was heated to reflux and stirred at this temperature for 16 hours. After this time, the reaction was cooled and NaHCO₃ solution (5 percent in H₂O) (3 volumes) were carefully added and the mixture stirred vigorously. The resulting <n="113"/>precipitate was collected by filtration and then washed with water (2 X 1 volume) and then t- butyl methylether (2 X 1 volume) before being dried in a vacuum oven to give the desired product which required no further purification.6-Bromo-3H-pyrido[2,3-d]pyriniidin-4-one: (91 percent yield, insert) m/z (LC-MS,ESP):225 [M- H]- R/T = 2.31 minutes)

Reference： [1] Patent: WO2008/23161, 2008, A1, . Location in patent: Page/Page column 111-112

[ 5794-88-7 ] Synthesis Path-Downstream 1~6

1
[ 61929-24-6 ]
[ 5794-88-7 ]
[ 71860-11-2 ]

Reference： [1]Farmaco, Edizione Scientifica,1979,vol. 34,p. 688 - 697

2
[ 5794-88-7 ]
[ 689291-89-2 ]

Reference： [1]Tetrahedron,2011,vol. 67,p. 125 - 143
[2]Chemical Communications,2013,vol. 49,p. 3254 - 3256
[3]Organic Letters,2020,vol. 22,p. 7261 - 7266

3
[ 59046-72-9 ]
[ 5794-88-7 ]
5-bromo-17-iodo-18-phenyl-9-oxa-1-azatetracyclo[8.8.0.0^2,7.0^11,16]octadeca-2,4,6,11,13,15,17-heptaen-8-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	With iodine; sodium hydrogencarbonate; sodium sulfate; In acetonitrile; at 20℃; for 5h;	General procedure: To a stirred mixture of 1aA (0.42 g, 2.0 mmol) and 2a (0.279 g, 2.0 mmol) in MeCN (15 mL) were added NaHCO3 (0.252 g, 3.0 mmol), I2 (0.762 g, 3.0 mmol) and anhydrous Na2SO4 (0.289 g, 2.0 mmol) at room temperature. The reaction was allowed to proceed at room temperature until complete consumption of starting material as monitored by TLC (ca. 5 h). After the reaction was complete, the mixture was washed with saturated Na2S2O3 solution, extracted with EtOAc (2×25 mL), dried over anhydrous Na2SO4, and evaporated in vacuum on a rotary evaporator to afford a residue. This residue was purified by column chromatography on silica gel using hexanes-EtOAc (70:30, v/v) as the eluent to furnish 0.85 g (94%) of 3aAa as a white solid. 4.2.4 5-Bromo-17-iodo-18-phenyl-9-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2,4,6,11,13,15,17-heptaen-8-one (3aAd) Yield: 86% (0.91 g from 0.42 g) as a white solid, mp: 176-178 C; Rf=0.67 (CH2Cl2-MeOH, 9.5:0.5, v/v); IR (KBr) ν: 1726, 1266, 1096, 703 cm-1. 1H NMR (300 MHz, CDCl3): δ (ppm)=5.92 (d, 1H, J=8.5 Hz, ArH), 6.13-3.38 (m, 5H, ArH), 6.41 (d, 1H, J=1.7 Hz, ArH), 6.72-6.77 (m, 1H, ArH), 6.88 (s, 1H, ArH), 6.96-7.02 (m, 3H, ArH), 7.77 (s, 1H, ArH); 13C NMR (75 MHz, DMSO): δ (ppm)=91.6, 121.2, 124.2, 128.4(2C), 128.5(3C), 129.8(2C), 130.1, 130.6, 131.4, 131.7, 132.6, 133.8, 135.8, 136.7, 137.3, 141.8, 145.8, 162.7. MS (ESI+): m/z=530.1. ESI-HRMS calculated for C22H13INO2 [MH]+: 529.9253, found: 529.9248.

Reference： [1]Tetrahedron,2013,vol. 69,p. 9875 - 9885

4
[ 5794-88-7 ]
[ 1538604-68-0 ]

Reference： [1]Patent: WO2014/11900,2014,A2

5
[ 5794-88-7 ]
[ 29632-82-4 ]
[ 62473-92-1 ]

Reference： [1]Patent: US2011/98311,2011,A1

6
[ 1007-03-0 ]
[ 5794-88-7 ]
5-bromo-2-[(cyclopropylphenylmethyl)amino]benzoic acid [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2017,vol. 2017,p. 465 - 468

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Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Passerini Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Dihalides ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

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Ghs Precautionary Statements

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Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
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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.
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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.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
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P320
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P321
P322
P330	Rinse mouth.
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P332	IF SKIN irritation occurs:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P353	Rinse skin with water/shower.
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P370	In case of fire:
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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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
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P411
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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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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
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
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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