1-(diphenylmethyl)azetidine-3-carboxylic acid

• ChemBase编号: 63234
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: C(N1CC(C(=O)O)C1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H17NO2/c19-17(20)15-11-18(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)
• InChIKey: BRSCYENHLCPOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)azetidine-3-carboxylic acid
• IUPAC传统名: 1-(diphenylmethyl)azetidine-3-carboxylic acid
• 别名: 1-Benzhydrylazetidine-3-carboxylic acid; 1-benzhydrylazetane-3-carboxylic acid; 1-(Diphenylmethyl)azetidine-3-carboxylic Acid; 1-Benzhydrylazetidine-3-carboxylic acid; 1-Benzhydrylazetane-3-carboxylic acid; 1-(Diphenylmethyl)azetidine-3-carboxylic acid 95+%

登记号

• CAS号: 36476-87-6
• MDL号: MFCD01566539
• PubChem SID: 162028973
• PubChem CID: 2735440

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 0.469506
• LogD (pH = 7.4): 0.4544266
• Log P: 0.47024345
• 摩尔折射率: 77.7554 cm^3
• 极化性: 30.43912 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.192248
• 质子受体: 3

分子性质

理化性质

• 溶解度: DMF; DMSO
• 外观: Brown Crystalline Solid
• 熔点: 182-190°C; 188-189°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%; 98%

详细说明

Toronto Research Chemicals - B194875

A useful intermediate in the synthesis of polypeptides.