[ CAS No. 2217-65-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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2D 3D

Structure of 2217-65-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2217-65-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2217-65-4 ]

SDS Specification

Alternatived Products of [ 2217-65-4 ]

Product Details of [ 2217-65-4 ]

CAS No. :	2217-65-4	MDL No. :	MFCD00033880
Formula :	C₁₂H₈N₂O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVIRIXVOLLJIPF-UHFFFAOYSA-N
M.W :	260.20	Pubchem ID :	1809671
Synonyms :

Calculated chemistry of [ 2217-65-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.6
TPSA :	100.87 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	-1.34
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.063 mg/ml ; 0.000242 mol/l
Class :	Soluble
Log S (Ali) :	-4.9
Solubility :	0.0033 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0992 mg/ml ; 0.000381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

Safety of [ 2217-65-4 ]

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2217-65-4 ]

* 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.

Downstream synthetic route of [ 2217-65-4 ]

[ 2217-65-4 ] Synthesis Path-Downstream 1~10

1
[ 2217-65-4 ]
[ 24878-25-9 ]

Yield	Reaction Conditions	Operation in experiment
85%	With hydrogenchloride; iron; In water; for 24h;Reflux;	General procedure: A suspension of iron powder and HCl in water was stirred and refluxed for 25 min. Then, the corresponding dinitro compound was added to this hot suspension and the mixture was refluxed for 24 h. The mixture was allowed to reach room temperature and hydrolyzed with 20 mL of NaOH 2.5 M and, extracted with chloroform (2 20 mL). The organic phase was dried with Na2SO4 and evaporated to yield the diamino compounds as solids.

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 14882 - 14893
[2]Tetrahedron,1995,vol. 51,p. 579 - 590
[3]European Journal of Organic Chemistry,2021,vol. 2021,p. 5248 - 5261
[4]Polyhedron,2015,vol. 90,p. 165 - 174
[5]Synthesis,1996,p. 930 - 940
[6]Journal of Organic Chemistry,1994,vol. 59,p. 7306 - 7315
[7]Zeitschrift fur Anorganische und Allgemeine Chemie,2015,vol. 641,p. 128 - 135
[8]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1955,vol. 75,p. 1077,1079
Chem.Abstr.,1956,p. 5618
[9]Chemische Berichte,1897,vol. 30,p. 738
[10]Journal of Organic Chemistry,1961,vol. 26,p. 1901 - 1907
[11]Journal of Organic Chemistry,1962,vol. 27,p. 4098 - 4101
[12]Angewandte Chemie,1993,vol. 105,p. 1254 - 1256
[13]Journal of Molecular Structure,2003,vol. 645,p. 51 - 59

2
[ 2217-65-4 ]
[ 91973-79-4 ]

Reference： [1]Journal of the Chemical Society,1934,p. 716,719
[2]Journal of the Chemical Society,1934,p. 716,719
[3]Journal of the Chemical Society,1934,p. 716,719

3
[ 1124-31-8 ]
[ 88-73-3 ]
[ 2217-65-4 ]

Reference： [1]Journal of the Chemical Society,1934,p. 716,719

4
[ 824-38-4 ]
[ 88-73-3 ]
[ 2217-65-4 ]

Reference： [1]Chemische Berichte,1896,vol. 29,p. 2084
Chemische Berichte,1897,vol. 30,p. 738 Anm. 2
[2]Journal of Organic Chemistry,1962,vol. 27,p. 4098 - 4101

5
[ 528-29-0 ]
[ 2217-65-4 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1904,vol. 23,p. 32

6
[ 2217-65-4 ]
[ 257-09-0 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1983,vol. 48,p. 379 - 393
[2]Journal of the American Chemical Society,1962,vol. 84,p. 1020 - 1026
[3]Collection of Czechoslovak Chemical Communications,1983,vol. 48,p. 379 - 393

7
[ 27122-72-1 ]
[ 2217-65-4 ]

Reference： [1]Journal of the American Chemical Society,1976,vol. 98,p. 4143 - 4149

8
[ 101-84-8 ]
[ 2217-65-4 ]
[ 101-63-3 ]
[ 5950-83-4 ]

Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 3056 - 3060

9
[ 1874-23-3 ]
[ 824-38-4 ]
[ 2217-65-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1981,vol. 18,p. 1241 - 1244

10
[ 2217-65-4 ]
[ 54381-11-2 ]

Reference： [1]Australian Journal of Chemistry,1988,vol. 41,p. 995 - 1001
[2]Journal of the American Chemical Society,1962,vol. 84,p. 1020 - 1026

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[ 2217-65-4 ]

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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.
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Response
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
P371	In case of major fire and large quantities:
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
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P378
P380	Evacuate area.
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P391	Collect spillage. Hazardous to the aquatic environment
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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.
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P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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P501	Dispose of contents/container to ...
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[ CAS No. 2217-65-4 ] {[proInfo.proName]}

Quality Control of [ 2217-65-4 ]

Related Doc. of [ 2217-65-4 ]

Product Details of [ 2217-65-4 ]

Calculated chemistry of [ 2217-65-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2217-65-4 ]

Application In Synthesis of [ 2217-65-4 ]

[ 2217-65-4 ] Synthesis Path-Downstream 1~10

Technical Information

Related Functional Groups of [ 2217-65-4 ]

Nitroes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 2217-65-4 ]