(4-methyl-1,3-benzoxazol-2-yl)methanamine hydrochloride

• ChemBase编号: 143935
• 分子式: C9H11ClN2O
• 平均质量: 198.64944
• 单一同位素质量: 198.05599066
• SMILES: Cc1cccc2c1nc(o2)CN.Cl
• Canonical SMILES: NCc1oc2c(n1)c(C)ccc2.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c1-6-3-2-4-7-9(6)11-8(5-10)12-7;/h2-4H,5,10H2,1H3;1H
• InChIKey: YTOLTKHXGDOCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-1,3-benzoxazol-2-yl)methanamine hydrochloride
• IUPAC传统名: (4-methyl-1,3-benzoxazol-2-yl)methanamine hydrochloride
• 别名: 1-(4-Methyl-1,3-benzoxazol-2-yl)methanamine hydrochloride

登记号

• MDL号: MFCD09864541
• PubChem SID: 162238152
• PubChem CID: 53398891

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7596122
• LogD (pH = 7.4): 0.77400184
• Log P: 1.0322217
• 摩尔折射率: 45.5647 cm^3
• 极化性: 18.97118 Å^3
• 极化表面积: 52.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H11ClN2O

详细说明

Sigma Aldrich - CBR00881

Other Notes
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