Methyl 3-amino-5-phenylthiophene-2-carboxylate

HCID 700562CAS 100063-22-7

기본 정보

표준 SMILES: COC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: QESSCNMSOLRYBO-UHFFFAOYSA-N
분자식: C12H11NO2S
평균 분자량: 233.29 g/mol
단동위원소 질량: 233.05104959

이름 및 식별자

우선 이름: Methyl 3-amino-5-phenylthiophene-2-carboxylate
IUPAC: methyl 3-amino-5-phenylthiophene-2-carboxylate
영어명: Methyl 3-amino-5-phenylthiophene-2-carboxylate
분자식: C12H11NO2S
분자량: 233.29

이름 및 동의어

methyl 3-amino-5-phenylthiophene-2-carboxylate100063-22-7DTXSID70351450RefChem:354856DTXCID00302516640-912-12-Thiophenecarboxylic acid, 3-amino-5-phenyl-, methyl esterMFCD00068161CHEMBL207663methyl 3-amino-5-(4-phenyl)thiophene-2-carboxylateF2146-00373-amino-5-phenyl-thiophene-2-carboxylic acid methyl ester

이름 더 보기

AKOS 91618Methyl 3-amino-5-phenylthiophene-2-carboxyl3-AMINO-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID3-Amino-2-(methoxycarbonyl)-5-phenylthiopheneMethyl 3-aMino-5-phenylthiophen-2-carboxylate3-amino-4-methyl-5-phenyl-2-thiophenecarboxylate

Methyl 3-amino-5-phenyl-2-thiophenecarboxylateMaybridge1_003977methyl 3-amino-5-phenyl-thiophene-2-carboxylateSCHEMBL4317943-amino-5-phenylthiophene-2-carboxylic acid methyl esterHMS552M17TIMTEC-BB SBB005525BUTTPARK 33\08-14

데이터베이스 식별자

CAS: 100063-22-7
PubChem CID: 700562
DTXSID: DTXSID70351450
ChEMBL: CHEMBL207663
EC Number: 640-912-1
Nikkaji: J2.048.489F

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 80.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 253

물리화학적 성질

녹는점: 147 °C · 147 °C
끓는 점: 442.5 · 442.5±45.0 °C(Predicted)
밀도: 1.265 · 1.265±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
물리적 상태: 결정성 분말
산도 계수 (pKa): 1.7 · 1.70±0.10(Predicted)
색상: 노란색

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.