(2-phenyl-1,3-oxazol-4-yl)methanamine hydrochloride

• ChemBase编号: 143816
• 分子式: C10H11ClN2O
• 平均质量: 210.66014
• 单一同位素质量: 210.05599066
• SMILES: c1ccc(cc1)c1nc(co1)CN.Cl
• Canonical SMILES: NCc1coc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C10H10N2O.ClH/c11-6-9-7-13-10(12-9)8-4-2-1-3-5-8;/h1-5,7H,6,11H2;1H
• InChIKey: RWLTYFKPYDABFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-phenyl-1,3-oxazol-4-yl)methanamine hydrochloride
• IUPAC传统名: (2-phenyl-1,3-oxazol-4-yl)methanamine hydrochloride
• 别名: 1-(2-Phenyl-1,3-oxazol-4-yl)methanamine hydrochloride; (2-phenyl-1,3-oxazol-4-yl)methanamine hydrochloride; 4-(aminomethyl)-2-phenyloxazole hydrochloride; (2-phenyloxazol-4-yl)methanamine hydrochloride

登记号

• CAS号: 33105-95-2
• MDL号: MFCD11046381
• PubChem SID: 162238033
• PubChem CID: 47000729

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3193161
• LogD (pH = 7.4): 0.3681673
• Log P: 1.1471478
• 摩尔折射率: 59.8202 cm^3
• 极化性: 19.957602 Å^3
• 极化表面积: 52.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 227 - 229°C
• 疏水性(logP): 0.871

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H11ClN2O

详细说明

Sigma Aldrich - CBR00842

Other Notes
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