2-Amino-4,5,6,7-tetrahydrobenzothiazole

HCID 18046

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2933-29-1
標準SMILES: Nc1nc2c(s1)CCCC2
InChIKey: SMWAOXCEPHEGFV-UHFFFAOYSA-N
分子式: C7H10N2S
平均分子量: 154.24 g/mol
単同位体質量: 154.05646932

概要

structure in first source

名称と識別子

優先名称: 2-Amino-4,5,6,7-tetrahydrobenzothiazole
IUPAC: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
英語名: 4,5,6,7-tetrahydro-2-amino-benzothiazol
分子式: C7H10N2S
分子量: 154.2327

名称と別名

2-Amino-4,5,6,7-tetrahydrobenzothiazole2-ATBT cpdRefChem:5075022933-29-14,5,6,7-Tetrahydro-1,3-benzothiazol-2-amine4,5,6,7-tetrahydrobenzo[d]thiazol-2-amine4,5,6,7-Tetrahydro-benzothiazol-2-ylamine2-Benzothiazolamine, 4,5,6,7-tetrahydro-MFCD000228512-Amino-4,5-tetramethylenethiazole4,5,6,7-Tetrahydro-2-benzothiazolamine4,5,6,7-Tetrahydro-2-aminobenzothiazole

名称をさらに表示

4,5,6,7-tetrahydro-2-amino-benzothiazol

BENZOTHIAZOLE, 4,5,6,7-TETRAHYDRO-2-AMINO-4,5,6,7-tetrahydrobenzothiazole-2-ylamineF1040-00064,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamineOprea1_480082SCHEMBL558522SCHEMBL788014orb3029458

データベース識別子

CAS: 2933-29-1
PubChem CID: 18046
DTXSID: DTXSID20183566
ChEMBL: CHEMBL1178797
EC Number: 636-709-2
Nikkaji: J1.397.435G

物性

構造計算による物性

XLogP: 1.5
極性表面積: 67.2 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 129

物理化学的性質

融点: 87 · 87-88 °C(Solv: ligroine (8032-32-4))
沸点: 100 °C · 100 °C(Press: 0.001 Torr)
比重(密度): 1.272 · 1.272±0.06 g/cm3(Predicted)
貯蔵温度: 0 · Store at 0-8 °C
酸解離定数(Pka): 5.95 · 5.95±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.