CAS 89499-43-4 Methyl 4-aminothiophene-2-carboxylate (HCID 10773224)

기본 정보

CAS: 89499-43-4
표준 SMILES: COC(=O)c1cc(N)cs1
InChIKey: HCRQNZWIOUMCOW-UHFFFAOYSA-N
분자식: C6H7NO2S
평균 분자량: 157.19 g/mol
단동위원소 질량: 157.01974946

이름 및 식별자

우선 이름: Methyl 4-aminothiophene-2-carboxylate
IUPAC: methyl 4-aminothiophene-2-carboxylate
현지명: 4-아미노-티오펜-2-카르복실산메틸에스테르
영어명: 4-Amino-thiophene-2-carboxylic acid methyl ester
분자식: C6H7NO2S
분자량: 157.19

이름 및 동의어

Methyl 4-aminothiophene-2-carboxylate89499-43-4DTXSID70444614RefChem:816204DTXCID70395435871-476-24-AMINO-THIOPHENE-2-CARBOXYLIC ACID METHYL ESTERMFCD073683264-Aminothiophene-2-carboxylic acid methyl esterMethyl4-Aminothiophene-2-carboxylate2-Thiophenecarboxylic acid, 4-amino-, methyl ester2-thiophenecarboxylic acid, 4-amino-, methyl ester, hydrochloride

이름 더 보기

4-아미노-티오펜-2-카르복실산메틸에스테르Methyl 4-amino-2-thiophenecarboxylatemethyl 4-aminothiophene-22-Thiophenecarboxylicacid, 4-aMino-, Methyl estermethyl 4-aminothiophene-2-carboxylate hydrochloride

SCHEMBL234370HCRQNZWIOUMCOW-UHFFFAOYSA-NALBB-028479AKOS005145997CS-W003378FS-3078PB47732SY026160

데이터베이스 식별자

CAS: 89499-43-4
PubChem CID: 10773224
DTXSID: DTXSID70444614
EC Number: 871-476-2
Nikkaji: J1.367.773E

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 80.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 140

물리화학적 성질

녹는점: 82 · 82-84℃
끓는 점: 318.9 · 318.9±22.0 °C(Predicted)
밀도: 1.319 · 1.319±0.06 g/cm3 (20 ºC 760 Torr)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 3.11 · 3.11±0.10(Predicted)
InChI: InChI=1S/C6H7NO2S/c1-9-6(8)5-2-4(7)3-10-5/h2-3H,7H2,1H3
InChIKey: HCRQNZWIOUMCOW-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)SC=C(N)C=1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.