[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methanamine dihydrochloride

• ChemBase编号: 143912
• 分子式: C9H11Cl2N3O
• 平均质量: 248.10914
• 单一同位素质量: 247.02791735
• SMILES: c1cc(cnc1)c1cc(on1)CN.Cl.Cl
• Canonical SMILES: NCc1onc(c1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C9H9N3O.2ClH/c10-5-8-4-9(12-13-8)7-2-1-3-11-6-7;;/h1-4,6H,5,10H2;2*1H
• InChIKey: RPPBXGFSPGNRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(pyridin-3-yl)-1,2-oxazol-5-yl]methanamine dihydrochloride
• IUPAC传统名: [3-(pyridin-3-yl)-1,2-oxazol-5-yl]methanamine dihydrochloride
• 别名: 1-(3-Pyridin-3-ylisoxazol-5-yl)methanamine dihydrochloride

登记号

• MDL号: MFCD13186114
• PubChem SID: 162238129
• PubChem CID: 11993864

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9750541
• LogD (pH = 7.4): -0.28849638
• Log P: 0.19896403
• 摩尔折射率: 48.4582 cm^3
• 极化性: 19.737453 Å^3
• 极化表面积: 64.94 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): C9H11Cl2N3O

详细说明

Sigma Aldrich - CBR00632

Other Notes
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