CAS 4815-29-6 ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate (HCID 264105)

기본 정보

CAS: 4815-29-6
표준 SMILES: CCOC(=O)c1c(N)sc2c1CCC2
InChIKey: BOJXCJDYZJSPMZ-UHFFFAOYSA-N
분자식: C10H13NO2S
평균 분자량: 211.28 g/mol
단동위원소 질량: 211.06669966

이름 및 식별자

우선 이름: ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
IUPAC: ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
영어명: 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester
분자식: C10H13NO2S
분자량: 211.28

이름 및 동의어

Ethyl 2-Amino-4H,5H,6H-Cyclopenta[B]Thiophene-3-Carboxylateethyl 2-amino-4H,5H,6H-cyclopenta(b)thiophene-3-carboxylateRefChem:594169674-837-04815-29-6Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl esterMFCD00102063NSC99004ethyl 2-amino-5,6-dihydro-4h-cyclopenta[b]-thiophene-3-carboxylateNSC 99004NSC-99004

이름 더 보기

AKOS 92578AKOS BBB/009AKOS B000470AKOS MSC-0428AKOS BBS-00004585BUTTPARK 96\57-70IFLAB-BB F1386-0049OTAVA-BB BB01251600504H-CYCLOPENTA[B]THIOPHENEETHYL 2-AMINOCYCLOPENTA[B]THIOPHENE-3-CARBOXYLATE

4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, ethyl esterAH-357/03337056ethyl 2-amino-4,5,6-trihydrocyclopenta[1,2-b]thiophene-3-carboxylate2-AMINO-5,6-DIHYDRO-4H-CYCLOPENTA(B)THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTEREnamine_004067Oprea1_110819Oprea1_176113CHEMBL341097

데이터베이스 식별자

CAS: 4815-29-6
PubChem CID: 264105
DTXSID: DTXSID80294965
ChEMBL: CHEMBL341097
EC Number: 674-837-0
Nikkaji: J926.553H

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: 14
형식 전하: 0
복잡도: 234

물리화학적 성질

녹는점: 90 · 90-94 °C
끓는 점: 386.8 · 386.8±42.0 °C(Predicted)
밀도: 1.2079 · 1.2079 (rough estimate)
굴절률: 1.68 · 1.6800 (estimate)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 0.53 · 0.53±0.20(Predicted)
InChI: InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3
InChIKey: BOJXCJDYZJSPMZ-UHFFFAOYSA-N
SMILES: C12CCCC=1C(C(OCC)=O)=C(N)S2

화학적 성질

light yellow to beige-brown crystalline 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)

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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 29349990
risk_code: 20/22-36/37/38
hazard_code: Xn,Xi
safety_code: 22-36/37/39-26
위험 등급: IRRITANT

화학 및 산업

상·하류 제품 정보

상류 원료

유황 피페리딘 사이클로펜타논 에틸 사이아노아세테이트 에틸3-부틸레이트 아세트산,2-시아노-2-사이클로펜틸리덴-,에틸에스테르 시클로펜텐-1-일모르폴린 모르폴린 에틸알코올

하류 제품

2-(Chloromethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one 5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine, 4-chloro-2-(4-chlorophenyl)-6,7-dihydro-ethyl 2-(thiophene-2-carboxamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate 2-Mercapto-3-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

화합물 노트

불러오는 중…

ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate