메틸3-아미노-5-(4-클로로페닐)티오펜-2-카르복실레이트

Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate

HCID 2777492

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 91076-93-6
표준 SMILES: COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N
InChIKey: MELGGDOYSMRBGA-UHFFFAOYSA-N
분자식: C12H10ClNO2S
평균 분자량: 267.73 g/mol
단동위원소 질량: 267.01207724

이름 및 식별자

우선 이름: Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
IUPAC: methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
현지명: 메틸3-아미노-5-(4-클로로페닐)티오펜-2-카르복실레이트
영어명: Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
분자식: C12H10ClNO2S
분자량: 267.73

이름 및 동의어

methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate91076-93-6DTXSID60380537RefChem:354835DTXCID00331563MFCD00052591methyl 3-amino-5-(4-chlorophenyl)-thiophene-2-carboxylateMLS000851464SMR000457907Methyl-3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate3-amino-5-(4-chlorophenyl)thiophene-2-carboxylic acid methyl esterMaybridge1_003891

이름 더 보기

메틸3-아미노-5-(4-클로로페닐)티오펜-2-카르복실레이트BUTTPARK 37\18-34Methyl-3-amino-5-(4-chlorophenyl)thiophene-Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxyateJR-9571, Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate, 97%Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate ISO 9001：2015 REACH

2-Thiophenecarboxylic acid, 3-amino-5-(4-chlorophenyl)-, methyl esterorb3030469SCHEMBL1531346CHEMBL1384146BDBM76603cid_2777492HMS552I19MELGGDOYSMRBGA-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 91076-93-6
PubChem CID: 2777492
DTXSID: DTXSID60380537
ChEMBL: CHEMBL1384146
EC Number: 673-106-3

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 80.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 282

실험 및 물리화학적 성질

Solubility<0.6 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 140 · 140-141 °C
끓는 점: 465.9 · 465.9±45.0 °C(Predicted)
밀도: 1.363 · 1.363±0.06 g/cm3(Predicted)
산도 계수 (pKa): 1.52 · 1.52±0.10(Predicted)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.