1-(diphenylmethyl)azetidin-3-ol

• ChemBase编号: 15245
• 分子式: C16H17NO
• 平均质量: 239.31228
• 单一同位素质量: 239.13101417
• SMILES: N1(CC(C1)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2
• InChIKey: MMAJXKGUZYDTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)azetidin-3-ol
• IUPAC传统名: 1-(diphenylmethyl)azetidin-3-ol
• 别名: 1-Benzhydrylazetan-3-ol; 1-benzhydrylazetidin-3-ol; 1-(Diphenylmethyl)-3-hydroxyazetinide; 1-(Diphenylmethyl)-3-azetidinol; NSC 319045; 1-(Diphenylmethyl)-3-hydroxyazetidine; 1-(diphenylmethyl)azetidin-3-ol; 1-Benzhydrylazetidin-3-ol; 1-Benzydrylazetan-3-ol; 1-(Diphenylmethyl)azetidin-3-ol; 1-(Diphenylmethyl)-3-hydroxyazetidine 97%

登记号

• CAS号: 1862-17-5; 18621-17-5
• MDL号: MFCD00205109
• PubChem SID: 160978552
• PubChem CID: 330448

理论计算性质

• Acid pKa: 14.790377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3773568
• LogD (pH = 7.4): 2.7484078
• Log P: 2.897023
• 摩尔折射率: 72.877 cm^3
• 极化性: 28.743948 Å^3
• 极化表面积: 23.47 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; Ether; Ethyl Acetate; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 106-111°C; 107-110°C; 110-113°C
• 疏水性(logP): 2.977

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT; Irritant/Corrosive
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%; 98%

详细说明

Toronto Research Chemicals - B195500

It is used to identify inhibitors of CYP 3A4.

参考文献

• Kulkarni., et al.: Pestic. Biochem. Physiol., 6, 183 (1976)
• Burke., et al.: Biochem. Pharmacol., 34, 3337 (1976)
• Ono., et al.: Xenobiotica, 26, 681 (1976)
• Berman., et al.: J. Med. Chem., 40, 827 (1976)