2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

HCID 587850CAS 17583-10-7

기본 정보

표준 SMILES: Nc1nc2c(s1)C(=O)CCC2
InChIKey: JAZOMJIYYHHUBH-UHFFFAOYSA-N
분자식: C7H8N2OS
평균 분자량: 168.22 g/mol
단동위원소 질량: 168.03573388

이름 및 식별자

우선 이름: 2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
IUPAC: 2-amino-5,6-dihydro-4H-1,3-benzothiazol-7-one
영어명: 2-Amino-5,6-dihydro-1,3-benzothiazol-7(4H)-one
분자식: C7H8N2OS
분자량: 168.22

이름 및 동의어

2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-oneRefChem:463985867-959-217583-10-72-Amino-5,6-dihydro-4H-benzothiazol-7-one2-amino-5,6-dihydrobenzo[d]thiazol-7(4H)-one2-Amino-5,6-dihydro-1,3-benzothiazol-7(4H)-one7(4H)-Benzothiazolone, 2-amino-5,6-dihydro-2-amino-5,6-dihydro-4H-1,3-benzothiazol-7-oneMFCD004605192-Amino-5,6-dihydrobenzothiazol-7(4H)-oneF1303-0001

이름 더 보기

Compound FL0245IFLAB-BB F1303-00013-BENZOTHIAZOL-7(4H)-ONE2-amino-5,6-dihydro-7(4H)-Benzothiazolone

2-amino-5,6-dihySMR000009714Pramipexole Impurity 1132-amino-4,5,6,7-tetrahydrobenzothiazol-7-oneOprea1_199343Oprea1_220492MLS000029460SCHEMBL170013

데이터베이스 식별자

CAS: 17583-10-7
PubChem CID: 587850
DTXSID: DTXSID40343165
ChEMBL: CHEMBL1539467
EC Number: 867-959-2
Nikkaji: J3.109.120I

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 84.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 185

물리화학적 성질

녹는점: 269 · 269-270 °C(Solv: ethyl acetate (141-78-6))
끓는 점: 376 · 376.0±11.0 °C(Predicted)
밀도: 1.428 · 1.428±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: DMSO(소량으로 용해)
물리적 상태: 고체
산도 계수 (pKa): 3.36 · 3.36±0.20(Predicted)
색상: 연노랑
InChI: InChI=1S/C7H8N2OS/c8-7-9-4-2-1-3-5(10)6(4)11-7/h1-3H2,(H2,8,9)
InChIKey: JAZOMJIYYHHUBH-UHFFFAOYSA-N
SMILES: S1C2C(=O)CCCC=2N=C1N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P271, P280, P301+P317, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.