2-(4-methyl-1,3-thiazol-5-yl)ethan-1-amine dihydrobromide

• ChemBase编号: 143825
• 分子式: C6H12Br2N2S
• 平均质量: 304.04588
• 单一同位素质量: 301.90879339
• SMILES: Cc1c(scn1)CCN.Br.Br
• Canonical SMILES: NCCc1scnc1C.Br.Br
• InChI: InChI=1S/C6H10N2S.2BrH/c1-5-6(2-3-7)9-4-8-5;;/h4H,2-3,7H2,1H3;2*1H
• InChIKey: ZKLGVMDJEVAZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,3-thiazol-5-yl)ethan-1-amine dihydrobromide
• IUPAC传统名: 2-(4-methyl-1,3-thiazol-5-yl)ethanamine dihydrobromide
• 别名: 2-(4-Methyl-1,3-thiazol-5-yl)ethanamine dihydrobromide

登记号

• MDL号: MFCD18071189
• PubChem SID: 162238042
• PubChem CID: 53398787

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6826446
• LogD (pH = 7.4): -1.7752414
• Log P: 0.31027782
• 摩尔折射率: 38.9808 cm^3
• 极化性: 14.99254 Å^3
• 极化表面积: 38.91 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): C6H12Br2N2S

详细说明

Sigma Aldrich - CBR00609

Other Notes
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