에틸-2-아미노-벤조(B)티오펜-3-카르복실레이트

Ethyl 2-amino-1-benzothiophene-3-carboxylate

HCID 699464CAS 7311-95-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1c(N)sc2ccccc12
InChIKey: XNASJEQIJMDBQN-UHFFFAOYSA-N
분자식: C11H11NO2S
평균 분자량: 221.28 g/mol
단동위원소 질량: 221.05104959

이름 및 식별자

우선 이름: Ethyl 2-amino-1-benzothiophene-3-carboxylate
IUPAC: ethyl 2-amino-1-benzothiophene-3-carboxylate
현지명: 에틸-2-아미노-벤조(B)티오펜-3-카르복실레이트
영어명: Ethyl-2-amino-benzo(b)thiophene-3-carboxylate
분자식: C11H11NO2S
분자량: 221.28

이름 및 동의어

7311-95-7ethyl 2-amino-1-benzothiophene-3-carboxylateDTXSID70351399RefChem:342580DTXCID50302465676-399-6ethyl 2-aminobenzo[b]thiophene-3-carboxylate2-amino-benzo[b]thiophene-3-carboxylic acid ethyl esterethyl-2-amino-benzo(b)thiophene-3-carboxylateMFCD00102506ethyl 2-aminobenzothiophene-3-carboxylateethyl 2-aminobenzo(b)thiophene-3-carboxylate

이름 더 보기

에틸-2-아미노-벤조(B)티오펜-3-카르복실레이트AKOS B000948ART-CHEM-BB B000948ETHYL-2-AMINO-BENZO(B)THI...ETHYL-2-AMINO-BENZO(B)THIOPHENE-3-CARBOX2-Amino-benzo[b]thiophene-3-carboxylic acidETHYL-2-AMINO-BENZO(B)THIOPENE-3-CARBOXYLATE2-amino-3-benzothiophenecarboxylic acid ethyl ester2-aminobenzothiophene-3-carboxylic acid ethyl ester

2-aminobenz2-Aminobenzo[b]thiophene-3-carboxylic acid ethyl esterOprea1_006777Oprea1_140740IFLab1_000972SCHEMBL2307828XNASJEQIJMDBQN-UHFFFAOYSA-NHMS1414M04

데이터베이스 식별자

CAS: 7311-95-7
PubChem CID: 699464
DTXSID: DTXSID70351399
EC Number: 676-399-6
Nikkaji: J3.356.163F

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 80.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 247

물리화학적 성질

녹는점: 107 · 107-108 °C
끓는 점: 373.4 · 373.4±22.0 °C(Predicted)
밀도: 1.303 · 1.303±0.06 g/cm3(Predicted)
저장 조건: 30 °C · Store below +30°C.
물리적 상태: solid
산도 계수 (pKa): 1.24 · 1.24±0.10(Predicted)
InChI: 1S/C11H11NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h3-6H,2,12H2,1H3
InChIKey: XNASJEQIJMDBQN-UHFFFAOYSA-N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.