5-메틸-2-[(2-니트로페닐)아미노]티오펜-3-카르보니트릴

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

HCID 395460CAS 138564-59-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1
InChIKey: NPXUFPFFHANGDL-UHFFFAOYSA-N
분자식: C12H9N3O2S
평균 분자량: 259.29 g/mol
단동위원소 질량: 259.04154753

개요

structure given in first source

이름 및 식별자

우선 이름: 5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile
IUPAC: 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
현지명: 5-메틸-2-[(2-니트로페닐)아미노]티오펜-3-카르보니트릴
영어명: 5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile
분자식: C12H9N3O2S
분자량: 259.28

이름 및 동의어

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

이름 더 보기

5-메틸-2-[(2-니트로페닐)아미노]티오펜-3-카르보니트릴ROYOlanzapine 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]-

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4
극성 표면적: 110 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 362

물리화학적 성질

녹는점: 109 to · 109.0 to 115.0 °C
끓는 점: 425.4 · 425.4±45.0 °C(Predicted)
밀도: 1.39 · 1.39±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨)
산도 계수 (pKa): -3.24 · -3.24±0.50(Predicted)
물리적 상태: solid
색상: Light yellow to Amber to Dark green
BRN: 7485862 · 7485862
주요 응용: 소분자 약용
InChI: InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3
InChIKey: NPXUFPFFHANGDL-UHFFFAOYSA-N
SMILES: C1(NC2=CC=CC=C2[N+]([O-])=O)SC(C)=CC=1C#N

화학적 성질

Red Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

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)

유해성 정보

Regulatory InformationStatus: Active Update: 29-07-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/13948

Hazard Classes and Categories · 4건

Eye Irrit. 2 (95.1%)

Aquatic Acute 1 (100%)

Hazardous to the aquatic environment (acute) - category 1

Aquatic Acute 1

안전 데이터

wgk: WGK 3
ridadr: UN 3077 9 / PGIII
HS 번호: 2934990002
risk_code: 22-50/53
hazard_code: N
safety_code: 22-60-61
포장분류: III
위험 등급: 9
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile is an impurity of Olanzapine (O253750). Olanzapine impurity A (EP).

상·하류 제품 정보

상류 원료

공급사50 곳

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]

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