에틸2-아미노-1,3-벤조티아졸-6-카르복실레이트

Ethyl 2-Aminobenzothiazole-6-carboxylate

HCID 601008

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 50850-93-6
표준 SMILES: CCOC(=O)c1ccc2nc(N)sc2c1
InChIKey: VYJSGJXWKSDUSG-UHFFFAOYSA-N
분자식: C10H10N2O2S
평균 분자량: 222.27 g/mol
단동위원소 질량: 222.04629856

이름 및 식별자

우선 이름: Ethyl 2-Aminobenzothiazole-6-carboxylate
IUPAC: ethyl 2-amino-1,3-benzothiazole-6-carboxylate
현지명: 에틸2-아미노-1,3-벤조티아졸-6-카르복실레이트
영어명: Ethyl 2-amino-1,3-benzothiazole-6-carboxylate
분자식: C10H10N2O2S
분자량: 222.26

이름 및 동의어

ethyl 2-aminobenzo[d]thiazole-6-carboxylateEthyl 2-aminobenzothiazole-6-carboxylate6-benzothiazolecarboxylic acid, 2-amino-, ethyl esterEthyl 2-aminobenzo(d)thiazole-6-carboxylateRefChem:594206672-388-5945-129-150850-93-6Ethyl 2-amino-1,3-benzothiazole-6-carboxylateEthyl 2-amino-benzothiazole-6-carboxylateMFCD001027242-Amino-benzothiazole-6-carboxylic acid ethyl ester

이름 더 보기

에틸2-아미노-1,3-벤조티아졸-6-카르복실레이트Ethyl 2-amino-1AKOS BBS-00000329IFLAB-BB F1981-0015TIMTEC-BB SBB0101443-benzothiazole-6-carboxylate2-AMINO-6-ETHOXYCARBONYLBENZOTHIAZOLEEthyl2-Aminobenzothiazole-6-carboxylate>Ethyl2-aminobenzothiazole-6-carboxylate,97%

2-Amino-1,3-benzothiazole-6-carboxylic acid ethyl esterethyl 2-aminobenzo[d]thiazol-6-carboxylateE0985EN300-235720Ethyl 2-amino-1,3-benzothiazole-6-carboxylate #SR-010005122892BS2-aminobenzothiazole-6-carboxylic acid ethyl ester

데이터베이스 식별자

CAS: 50850-93-6
PubChem CID: 601008
DTXSID: DTXSID60344997
ChEMBL: CHEMBL95874
EC Number: 672-388-5、945-129-1
Nikkaji: J94.721K

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 93.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 250

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 241 · 241-243°C
끓는 점: 386.8 · 386.8±34.0 °C(Predicted)
밀도: 1.364 · 1.364±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 2.79 · 2.79±0.10(Predicted)
물리적 상태: 고체
색상: White to Orange to Green
InChI: InChI=1S/C10H10N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3,(H2,11,12)
InChIKey: VYJSGJXWKSDUSG-UHFFFAOYSA-N
SMILES: S1C2=CC(C(OCC)=O)=CC=C2N=C1N

화학적 성질

yellow crystal

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302 (25%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]