에틸2-아미노-5-에틸티오펜-3-카르복실레이트

Ethyl 2-amino-5-ethyl-3-thenoate

HCID 78263CAS 4507-13-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1cc(CC)sc1N
InChIKey: WJZCEFNVWQJNQI-UHFFFAOYSA-N
분자식: C9H13NO2S
평균 분자량: 199.27 g/mol
단동위원소 질량: 199.06669966

이름 및 식별자

우선 이름: Ethyl 2-amino-5-ethyl-3-thenoate
IUPAC: ethyl 2-amino-5-ethylthiophene-3-carboxylate
현지명: 에틸2-아미노-5-에틸티오펜-3-카르복실레이트
영어명: ETHYL 2-AMINO-5-ETHYLTHIOPHENE-3-CARBOXYLATE
분자식: C9H13NO2S
분자량: 199.27

이름 및 동의어

Ethyl 2-amino-5-ethyl-3-thenoateEINECS 224-824-7DTXSID20196373NSC 159633RefChem:594188DTXCID30118864224-824-7ethyl 2-amino-5-ethylthiophene-3-carboxylate4507-13-5MFCD00015559Ethyl 2-amino-5-ethyl-3-thiophenecarboxylate2-Amino-5-ethyl-thiophene-3-carboxylic acid ethyl ester

이름 더 보기

에틸2-아미노-5-에틸티오펜-3-카르복실레이트AURORA 20934AKOS B000755AKOS MSC-0425AKOS BBS-00004633ART-CHEM-BB B000755OTAVA-BB BB7014320707He diced net division

Ethyl 2-amino-5-ethyl-thiophene-3-carboxylateKajaku3-Thiophenecarboxylic acid, 2-amino-5-ethyl-, ethyl esterOprea1_538418MLS000081808SCHEMBL1973680CHEMBL1335278HMS2269H17

데이터베이스 식별자

CAS: 4507-13-5
PubChem CID: 78263
DTXSID: DTXSID20196373
ChEMBL: CHEMBL1335278
EC Number: 224-824-7
Nikkaji: J205.883I

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 80.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 186

물리화학적 성질

녹는점: 73 °C · 73°C
끓는 점: 312.7 · 312.7±42.0 °C(Predicted)
밀도: 1.183 · 1.183±0.06 g/cm3(Predicted)
물리적 상태: solid
산도 계수 (pKa): 0.39 · 0.39±0.10(Predicted)
InChI: 1S/C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3
InChIKey: WJZCEFNVWQJNQI-UHFFFAOYSA-N
SMILES: NC(S1)=C(C(OCC)=O)C=C1CC

화학적 성질

Light yellow solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: WGK 3
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Ethyl 2-Amino-5-ethylthiophene-3-carboxylate is used as a reagent in the synthesis of 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as antitumor agents. Also used as a reagent in the synthesis of the necroptosis inhibitor, Necrostatin-5 (Nec-5).