4-[5-(chloromethyl)-1,2-oxazol-3-yl]pyridine hydrochloride

• ChemBase编号: 143982
• 分子式: C9H8Cl2N2O
• 平均质量: 231.07862
• 单一同位素质量: 230.00136825
• SMILES: c1cnccc1c1cc(on1)CCl.Cl
• Canonical SMILES: ClCc1onc(c1)c1ccncc1.Cl
• InChI: InChI=1S/C9H7ClN2O.ClH/c10-6-8-5-9(12-13-8)7-1-3-11-4-2-7;/h1-5H,6H2;1H
• InChIKey: JQYRGMXDNNMUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(chloromethyl)-1,2-oxazol-3-yl]pyridine hydrochloride
• IUPAC传统名: 4-[5-(chloromethyl)-1,2-oxazol-3-yl]pyridine hydrochloride
• 别名: 4-[5-(Chloromethyl)isoxazol-3-yl]pyridine hydrochloride

登记号

• MDL号: MFCD13186206
• PubChem SID: 162238199
• PubChem CID: 53398876

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.655641
• LogD (pH = 7.4): 1.6603769
• Log P: 1.6604377
• 摩尔折射率: 49.8517 cm^3
• 极化性: 20.023722 Å^3
• 极化表面积: 38.92 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): C9H8Cl2N2O

详细说明

Sigma Aldrich - CBR00845

Other Notes
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