1-phenyl(2H5)propan-2-one

• ChemBase编号: 176506
• 分子式: C9H10O
• 平均质量: 134.1751
• 单一同位素质量: 134.07316494
• SMILES: c1cccc(c1)CC(=O)C
• Canonical SMILES: CC(=O)Cc1ccccc1
• InChI: InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: QCCDLTOVEPVEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl(^2H₅)propan-2-one
• IUPAC传统名: 1-phenyl(^2H₅)propan-2-one
• 别名: 3-Phenyl-2-propanone-1,1,1,3,3-d5; 1-Phenyl-2-propanone-d5; 3-Phenyl-2-propanone-d5; Benzyl Methyl Ketone-d5; Methyl Benzyl Ketone-d5; NSC 9827-d5; Phenyl-2-propanone-d5; Phenylmethyl Methyl Ketone-d5; α-Phenylacetone-d5; Phenylacetone-d5

登记号

• CAS号: 947-14-8
• PubChem SID: 164232416
• PubChem CID: 12200309

理论计算性质

• Acid pKa: 15.918528
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9406196
• LogD (pH = 7.4): 1.9406196
• Log P: 1.9406196
• 摩尔折射率: 40.9167 cm^3
• 极化性: 15.940414 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P319202

A labelled metabolite of Lisdexamfetamine dimesylate.

参考文献

• Cody, J., et al.: J. Anal. Toxicol., 27, 485 (2003)
• Biederman, J., et al.: Lancet, 366, 237 (2003)
• Krishnan, S., et al.: J. Clin. Pharmacol., 48, 293 (2003)