methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amine dihydrochloride

• ChemBase编号: 143807
• 分子式: C10H13Cl2N3O
• 平均质量: 262.13572
• 单一同位素质量: 261.04356741
• SMILES: CNCc1cc(no1)c1ccncc1.Cl.Cl
• Canonical SMILES: CNCc1onc(c1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C10H11N3O.2ClH/c1-11-7-9-6-10(13-14-9)8-2-4-12-5-3-8;;/h2-6,11H,7H2,1H3;2*1H
• InChIKey: KMPNCWTVBMDJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amine dihydrochloride
• IUPAC传统名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amine dihydrochloride
• 别名: N-Methyl-1-(3-pyridin-4-ylisoxazol-5-yl)methanamine dihydrochloride

登记号

• MDL号: MFCD18071197
• PubChem SID: 162238024
• PubChem CID: 53398796

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0128152
• LogD (pH = 7.4): -0.28584406
• Log P: 0.6315444
• 摩尔折射率: 53.2328 cm^3
• 极化性: 21.58015 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H13Cl2N3O

详细说明

Sigma Aldrich - CBR00634

Other Notes
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