기본 정보
- CAS
4815-36-5- 표준 SMILES
CCOC(=O)c1c(-c2ccccc2)csc1N- InChIKey
WYTHTMKMOSPACP-UHFFFAOYSA-N- 분자식
- C13H13NO2S
- 평균 분자량
- 247.31 g/mol
- 단동위원소 질량
- 247.06669983
이름 및 식별자
- 우선 이름
- Ethyl 2-amino-4-phenylthiophene-3-carboxylate
- IUPAC
- ethyl 2-amino-4-phenylthiophene-3-carboxylate
- 영어명
- 2-AMINO-4-PHENYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
- 분자식
- C13H13NO2S
- 분자량
- 247.31
이름 및 동의어
Ethyl 2-amino-4-phenylthiophene-3-carboxylateRefChem:594167674-826-04815-36-52-Amino-4-phenyl-thiophene-3-carboxylic acid ethyl esterEthyl-2-amino-4-phenylthiophene-3-carboxylateMFCD001263912-Amino-4-phenylthiophene-3-carboxylic acid ethyl esterNSC 149683ethyl 2-amino-4-phenyl-3-thiophenecarboxylateEthyl 2-Amino-4-phenyl-thiophene-3-Carboxylateethyl-2-amino-4-phenyl Thiophene-3-Carboxylate
이름 더 보기
AURORA 20210AKOS B000514AKOS MSC-0434AKOS BBS-00002683BUTTPARK 30\06-09ART-CHEM-BB B000514IFLAB-BB F1018-1557CHEMBRDG-BB 3000514TIMTEC-BB SBB006987
NSC1496833-Thiophenecarboxylic acid, 2-amino-4-phenyl-, ethyl esterThiophene-3-carboxylic acid, 2-amino-4-phenyl-, ethyl esterEthyl2-amino-4-phenylthiophene-3-carboxylate2-amino-4-phenyl-3-thiophenecarboxylic acidethyl esterCBMicro_024541BRN 1429620Amino-2 ethoxycarbonyl-3 phenyl-4 thiophene [French]
데이터베이스 식별자
- CAS
4815-36-5- PubChem CID
- 73242
- DTXSID
DTXSID50197439- EC Number
- 674-826-0
- Nikkaji
- J364.510J
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 80.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 266
물리화학적 성질
- 녹는점
- 92 · 92-97 °C
- 끓는 점
- 391 · 391.0±42.0 °C(Predicted)
- 밀도
- 1.231 · 1.231
- 저장 조건
- 2 · 2-8°C(protect from light)
- 용해도
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2) (1:10): 0.1 mg/ml; Ethanol: 20 mg/ml
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- -0.14 · -0.14±0.10(Predicted)
- InChI
- 1S/C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
- InChIKey
- WYTHTMKMOSPACP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1c(N)scc1-c2ccccc2
화학적 성질
Yellow solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 29349990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도2-Amino-4-phenyl-thiophene-3-carboxylic acid ethyl ester is a synthetic intermediate useful for pharmaceutical synthesis.
상·하류 제품 정보
상류 원료
하류 제품
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