phenyl N-[(2H7)propan-2-yl]carbamate

• ChemBase编号: 173716
• 分子式: C10H13NO2
• 平均质量: 179.21572
• 单一同位素质量: 179.09462866
• SMILES: O(C(=O)NC(C)C)c1ccccc1
• Canonical SMILES: CC(NC(=O)Oc1ccccc1)C
• InChI: InChI=1S/C10H13NO2/c1-8(2)11-10(12)13-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
• InChIKey: RJUVFGTVVVYSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl N-[(^2H₇)propan-2-yl]carbamate
• IUPAC传统名: phenyl N-[(^2H₇)propan-2-yl]carbamate
• 别名: Phenyl Isopropylcarbamate-d7; NSC 190576-d7; (1-Methylethyl)carbamic Acid-d7 Phenyl Ester; N-(1-Methylethyl)carbamic Acid-d7 Phenyl Ester

登记号

• PubChem SID: 164229626
• PubChem CID: 71750353

理论计算性质

• Acid pKa: 14.602325
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2440202
• LogD (pH = 7.4): 2.2440202
• Log P: 2.2440202
• 摩尔折射率: 49.9312 cm^3
• 极化性: 19.571163 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - M304912

Intermediate in the preparation of labelled Torsemide metabolites.

参考文献

• Fourneron, J., et al.: Eur. J. Biochem., 196, 295 (1991)