2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetic acid hydrate hydrochloride

• ChemBase编号: 143728
• 分子式: C7H9ClN2O3S
• 平均质量: 236.67596
• 单一同位素质量: 236.00224084
• SMILES: c1csc2n1cc(n2)CC(=O)O.O.Cl
• Canonical SMILES: OC(=O)Cc1cn2c(n1)scc2.O.Cl
• InChI: InChI=1S/C7H6N2O2S.ClH.H2O/c10-6(11)3-5-4-9-1-2-12-7(9)8-5;;/h1-2,4H,3H2,(H,10,11);1H;1H2
• InChIKey: AAQSDJDVEBQIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetic acid hydrate hydrochloride
• IUPAC传统名: imidazo[2,1-b][1,3]thiazol-6-ylacetic acid hydrate hydrochloride
• 别名: Imidazo[2,1-b][1,3]thiazol-6-ylacetic acid hydrochloride hydrate

登记号

• MDL号: MFCD11841340
• PubChem SID: 162237945
• PubChem CID: 45595830

理论计算性质

• Acid pKa: 3.2133498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6628013
• LogD (pH = 7.4): -2.317847
• Log P: -0.0011366373
• 摩尔折射率: 54.448 cm^3
• 极化性: 16.294106 Å^3
• 极化表面积: 54.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H9ClN2O3S

详细说明

Sigma Aldrich - CBR00709

Other Notes
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