(2R)-2-amino-2-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-ol

• ChemBase编号: 159920
• 分子式: C5H9ClN2O2
• 平均质量: 164.59016
• 单一同位素质量: 164.03525522
• SMILES: C1(=NOC(C1)[C@H](N)CO)Cl
• Canonical SMILES: N[C@@H](C1CC(=NO1)Cl)CO
• InChI: InChI=1S/C5H9ClN2O2/c6-5-1-4(10-8-5)3(7)2-9/h3-4,9H,1-2,7H2/t3-,4?/m1/s1
• InChIKey: SRXOACYTVOWKEX-SYPWQXSBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-2-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-ol
• IUPAC传统名: (2R)-2-amino-2-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)ethanol
• 别名: (βR)-β-Amino-3-chloro-4,5-dihydro-5-isoxazoleethanol (Mixture of Diastereomers)

登记号

• PubChem SID: 162254055
• PubChem CID: 71313178

理论计算性质

• Acid pKa: 15.0384245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.604655
• LogD (pH = 7.4): -2.2167132
• Log P: -0.7317855
• 摩尔折射率: 36.529 cm^3
• 极化性: 14.757258 Å^3
• 极化表面积: 67.84 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

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Pale-Yellow Oil

详细说明

Toronto Research Chemicals - A603390

Acivicin intermediate.