(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amine hydrochloride

• ChemBase编号: 144297
• 分子式: C8H10ClN3O
• 平均质量: 199.6375
• 单一同位素质量: 199.05123964
• SMILES: CNCc1ccc2c(c1)non2.Cl
• Canonical SMILES: CNCc1ccc2c(c1)non2.Cl
• InChI: InChI=1S/C8H9N3O.ClH/c1-9-5-6-2-3-7-8(4-6)11-12-10-7;/h2-4,9H,5H2,1H3;1H
• InChIKey: FTXGSOUKWXDORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amine hydrochloride
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amine hydrochloride
• 别名: (2,1,3-Benzoxadiazol-5-ylmethyl)methylamine hydrochloride

登记号

• MDL号: MFCD13193874
• PubChem SID: 162238512
• PubChem CID: 53398952

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2861457
• LogD (pH = 7.4): -1.1648065
• Log P: 0.8816173
• 摩尔折射率: 45.3828 cm^3
• 极化性: 18.175447 Å^3
• 极化表面积: 50.95 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): C8H10ClN3O

详细说明

Sigma Aldrich - CBR01018

Analysis Note
may contain trace amounts of water
Other Notes
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Legal Information
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