methyl (2S)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 145517
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: COC(=O)N1CCC[C@H]1C(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: COC(=O)N1CCC[C@H]1C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C19H21NO3/c1-23-18(21)20-14-8-13-17(20)19(22,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17,22H,8,13-14H2,1H3/t17-/m0/s1
• InChIKey: VRSDVCVAJXOENN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: methyl (2S)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carboxylate
• 别名: (S)-(-)-N-甲酯基-α,α-二苯基-2-吡咯烷甲醇; (2S)-(-)-2-(羟基二苯基甲基)-1-吡咯烷甲酸甲酯; (S)-(-)-N-Carbomethoxy-α,α-diphenyl-2-pyrrolidinemethanol; Methyl (2S)-(-)-2-(hydroxydiphenylmethyl)-1-pyrrolidinecarboxylate

登记号

• CAS号: 352535-68-3
• MDL号: MFCD03093548
• PubChem SID: 162239722; 24879400
• PubChem CID: 10924983

理论计算性质

• Acid pKa: 12.847946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1055799
• LogD (pH = 7.4): 3.1055784
• Log P: 3.1055799
• 摩尔折射率: 88.3724 cm^3
• 极化性: 34.59155 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 160-164 °C(lit.)
• 比旋光度: [α]20/D -137°, c = 1 in chloroform

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C19H21NO3

详细说明

Sigma Aldrich - 554448

包装
500 mg in glass bottle