5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile

HCID 395460
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Basic information

CAS
138564-59-7
Standard SMILES
Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1
InChIKey
NPXUFPFFHANGDL-UHFFFAOYSA-N
Molecular formula
C12H9N3O2S
Average molar mass
259.29 g/mol
Monoisotopic mass
259.04154753

Overview

structure given in first source

Names & identifiers

Preferred name
5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile
IUPAC
5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
English name
5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile
Molecular formula
C12H9N3O2S
Molecular weight
259.28

Names & synonyms

138564-59-75-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrileMNPATCN5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrileJ7X181M78YDTXSID40160713ROY thiophenecarbonitrileRefChem:536947DTXCID0083204421-300-15-Methyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile
Show more names
ROYOlanzapine Related CoMpound AOlanzapine-1-2-(2-nitroaniLOlanzapine impurity505Olanzapine EA Impurity AOlanzapine impurity A CRSino)-3-thiophenecarbonitriLOlanzapine Related Impurity A
Olanzapine EP Impurity A2-(2-Nitroanilino)-5-methylthiophene-3-carbonitrile3-Cyano-5-methyl-2-(2-nitroanilino)thiophene5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrileUNII-J7X181M78YMFCD064080545-methyl-2-(2-nitroanilino)-3-thiophenecarbonitrile3-Thiophenecarbonitrile, 5-methyl-2-[(2-nitrophenyl)amino]-

Database identifiers

CAS
138564-59-7
PubChem CID
395460
DTXSID
DTXSID40160713
ChEMBL
CHEMBL1990114
UNII
J7X181M78Y
EC Number
421-300-1、604-084-5
Nikkaji
J1.058.994K

Properties

Computed structural properties

XLogP
4
Topological polar surface area
110 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
18

Physicochemical properties

Melting point
109 to · 109.0 to 115.0 °C
Boiling point
425.4 · 425.4±45.0 °C(Predicted)
Density
1.39 · 1.39±0.1 g/cm3(Predicted)
storage temp.
Keep in dark place,Inert atmosphere,Room temperature
solubility
Chloroform (Slightly), DMSO (Slightly)
pka
-3.24 · -3.24±0.50(Predicted)

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Warning

H319 (95.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)

Hazard information

Regulatory InformationStatus: Active Update: 29-07-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/13948
Hazard Classes and Categories · 4 items

Eye Irrit. 2 (95.1%)

Aquatic Acute 1 (100%)

Hazardous to the aquatic environment (acute) - category 1

Aquatic Acute 1

Safety data

wgk
WGK 3
ridadr
UN 3077 9 / PGIII
hs_code
2934990002
risk_code
22-50/53
Signal word
Warning
Symbol(GHS)
GHS09

Chemistry & industry

Applications

Uses5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile is an impurity of Olanzapine (O253750). Olanzapine impurity A (EP).

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]

Related reactions

21 records
New reaction record

Compound notes

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