Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

HCID 78262CAS 4506-71-2

기본 정보

표준 SMILES: CCOC(=O)c1c(N)sc2c1CCCC2
InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N
분자식: C11H15NO2S
평균 분자량: 225.31 g/mol
단동위원소 질량: 225.08234972

이름 및 식별자

우선 이름: Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
IUPAC: ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
영어명: ETHYL 2-AMINO-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE
분자식: C11H15NO2S
분자량: 225.31

이름 및 동의어

4506-71-2Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateEthyl 2-amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylateNSC 99005EINECS 224-823-1DTXSID60196372RefChem:594141DTXCID70118863224-823-1Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateMFCD000058622-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

이름 더 보기

105461EOS-62180AKOS 92528AKOS B000472AKOS BBB/012AKOS MSC-0429ASISCHEM N39354AKOS BBS-00004584CBI-BB ZERO/004885

Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl esterNSC990052-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic Acid Ethyl EsterCHEMBL338479ethyl 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylateHMS551F13SMR0000689302-Amino-3-ethoxycarbonyl-4,5-tetramethylenethiophene

데이터베이스 식별자

CAS: 4506-71-2
PubChem CID: 78262
DTXSID: DTXSID60196372
ChEMBL: CHEMBL338479
EC Number: 224-823-1
Nikkaji: J202J

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: 15
형식 전하: 0
복잡도: 247

물리화학적 성질

녹는점: 114 · 114-116 °C(lit.)
끓는 점: 407.5 · 407.5±45.0 °C(Predicted)
밀도: 1.235 · 1.235±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): 0.53 · 0.53±0.20(Predicted)
물리적 상태: 미세 결정성 분말
색상: 노란색
InChI: InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N
SMILES: C12CCCCC=1C(C(OCC)=O)=C(N)S2

화학적 성질

yellow fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38-22
hazard_code: Xn,Xi
safety_code: 36/37/39-26-22
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate was used in the preparation of:thienopyrimidine derivativesazo dyesN-(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-2-aryl hydrazono-3-oxobutanamide derivativestetrahydrobenzo[b]thiophene dyes