2-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-one

HCID 587874CAS 1629-95-4

기본 정보

표준 SMILES: CC1(C)CC(=O)c2sc(N)nc2C1
InChIKey: KFWIDHVBJCCTNN-UHFFFAOYSA-N
분자식: C9H12N2OS
평균 분자량: 196.27 g/mol
단동위원소 질량: 196.067034

이름 및 식별자

우선 이름: 2-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-one
IUPAC: 2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
영어명: 2-Amino-5,5-dimethyl-5,6-dihydrobenzothiazol-7(4H)-one
분자식: C9H12N2OS
분자량: 196.27

이름 및 동의어

1629-95-42-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-oneDTXSID80343169RefChem:255624DTXCID40294249KFWIDHVBJCCTNN-UHFFFAOYSA-N2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one2-amino-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one7(4H)-Benzothiazolone, 2-amino-5,6-dihydro-5,5-dimethyl-MFCD001701872-Amino-5,5-dimethyl-5,6-dihydro-1,3-benzothiazol-7(4H)-one2-amino-5,5-dimethyl-4,5,6-trihydrobenzothiazol-7-one

이름 더 보기

5,5-dimethyl-4,6-dihydro-2H-1,3-benzothiazol-2-amine2-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-one - [A71589]

2-amino-5,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-oneF0266-2924MLS0000587702-amino-5,5-dimethyl-5,6-dihydrobenzothiazol-7(4h)-one2-amino-5,5-dimeCambridge id 5141032Oprea1_022669Oprea1_431931

데이터베이스 식별자

CAS: 1629-95-4
PubChem CID: 587874
DTXSID: DTXSID80343169
ChEMBL: CHEMBL1413266
EC Number: 673-350-0

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 84.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 242

물리화학적 성질

녹는점: 212 °C · 212 °C(Solv: water (7732-18-5))
끓는 점: 357.5 · 357.5±11.0 °C(Predicted)
밀도: 1.256 · 1.256±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.4 · 3.40±0.40(Predicted)
색상: 노란색

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.