[5-(furan-2-yl)-1,2-oxazol-3-yl]methanamine hydrochloride

• ChemBase编号: 144112
• 分子式: C8H9ClN2O2
• 平均质量: 200.62226
• 单一同位素质量: 200.03525522
• SMILES: c1cc(oc1)c1cc(no1)CN.Cl
• Canonical SMILES: NCc1noc(c1)c1ccco1.Cl
• InChI: InChI=1S/C8H8N2O2.ClH/c9-5-6-4-8(12-10-6)7-2-1-3-11-7;/h1-4H,5,9H2;1H
• InChIKey: GCLDRGQJQVUGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(furan-2-yl)-1,2-oxazol-3-yl]methanamine hydrochloride
• IUPAC传统名: [5-(furan-2-yl)-1,2-oxazol-3-yl]methanamine hydrochloride
• 别名: 1-[5-(2-Furyl)-3-isoxazolyl]methanamine hydrochloride

登记号

• MDL号: MFCD16660999
• PubChem SID: 162238329
• PubChem CID: 53398902

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.2548869
• LogD (pH = 7.4): -0.56302214
• Log P: 0.17250468
• 摩尔折射率: 42.8558 cm^3
• 极化性: 17.508446 Å^3
• 极化表面积: 65.19 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): C8H9ClN2O2

详细说明

Sigma Aldrich - CBR00907

Other Notes
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