에틸2-아미노-4-페닐-5-티아졸카르복실레이트

Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate

HCID 73239CAS 64399-23-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1sc(N)nc1-c1ccccc1
InChIKey: OZMXFXOHCUEEPD-UHFFFAOYSA-N
분자식: C12H12N2O2S
평균 분자량: 248.3 g/mol
단동위원소 질량: 248.06194862

이름 및 식별자

우선 이름: Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
IUPAC: ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
현지명: 에틸2-아미노-4-페닐-5-티아졸카르복실레이트
영어명: Ethyl 2-amino-4-phenyl-5-thiazolecarboxylate
분자식: C12H12N2O2S
분자량: 248.3

이름 및 동의어

64399-23-1Ethyl 2-amino-4-phenylthiazole-5-carboxylateethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylateEthyl 2-amino-4-phenyl-5-thiazolecarboxylate2-Amino-4-phenylthiazole-5-carboxylic Acid Ethyl Ester5-Thiazolecarboxylic acid, 2-amino-4-phenyl-, ethyl ester15JL78BU2WNSC 119931NSC-119931DTXSID802146432-AMINO-4-PHENYL-5-THIAZOLECARBOXYLIC ACID ETHYL ESTERRefChem:594166

이름 더 보기

에틸2-아미노-4-페닐-5-티아졸카르복실레이트AURORA 19935BUTTPARK 16\03-22AKOS BBS-00007970TIMTEC-BB SBB005543ETHYL 2-AMINO-4-PHENYLTHIAZOLE-5-CARBOX&Ethyl-2-aMino-4-phenyl-5-thiazolecarboxy...Ethyl 2-amino-4-phenylthiazol-5-carboxylateethyl 4-phenyl-2-aminothiazole-5-carboxylate

DTXCID10137134624-146-5MFCD00022452NSC119931Oprea1_418076MLS000100538ethyl 2-amino-4-phenyl-thiazole-5-carboxylatePS-4401

데이터베이스 식별자

CAS: 64399-23-1
PubChem CID: 73239
DTXSID: DTXSID80214643
ChEMBL: CHEMBL367971
UNII: 15JL78BU2W
EC Number: 624-146-5
Nikkaji: J124.099D

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 93.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 269

물리화학적 성질

녹는점: 169 · 169-173 °C (lit.)
끓는 점: 449.1 · 449.1±33.0 °C(Predicted)
밀도: 1.2701 · 1.2701 (rough estimate)
굴절률: 1.595 · 1.5950 (estimate)
저장 조건: 2 · 2-8°C, protect from light
용해도: soluble in Dimethylformamide
산도 계수 (pKa): 2.51 · 2.51±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 연한 갈색
BRN: 222259 · 222259
InChI: 1S/C12H12N2O2S/c1-2-16-11(15)10-9(14-12(13)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14)
InChIKey: OZMXFXOHCUEEPD-UHFFFAOYSA-N
SMILES: CCOC(=O)c1sc(N)nc1-c2ccccc2

화학적 성질

light brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.