[(2R)-1-methylpyrrolidin-2-yl]diphenylmethanol

• ChemBase编号: 74419
• 分子式: C18H21NO
• 平均质量: 267.36544
• 单一同位素质量: 267.1623143
• SMILES: N1(CCC[C@@H]1C(c1ccccc1)(c1ccccc1)O)C
• Canonical SMILES: CN1CCC[C@@H]1C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C18H21NO/c1-19-14-8-13-17(19)18(20,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17,20H,8,13-14H2,1H3/t17-/m1/s1
• InChIKey: XIJAGFLYYNXCAB-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: [(2R)-1-methylpyrrolidin-2-yl]diphenylmethanol
• IUPAC传统名: [(2R)-1-methylpyrrolidin-2-yl]diphenylmethanol
• 别名: (R)-α,α-二苯基-N-甲基-2-吡咯烷甲醇; α,α-二苯基-N-甲基-D-脯氨醇; alpha,alpha-二苯基-N-甲基-D-脯氨醇; (R)-α,α-Diphenyl-N-methyl-2-pyrrolidinemethanol; α,α-Diphenyl-N-methyl-D-prolinol; (R)-(1-Methylpyrrolidin-2-yl)diphenylmethanol; (R)-a,a-N-Methyl diphenyl-2-pyrrolidine methanol; (R)-alpha,alpha-Diphenyl-1-methylpyrrolidine-2-methanol; alpha,alpha-Diphenyl-N-methyl-D-prolinol

登记号

• CAS号: 144119-12-0
• MDL号: MFCD00145217
• Beilstein号: 1535407
• PubChem SID: 24866973; 162039338
• PubChem CID: 853010

理论计算性质

• Acid pKa: 12.874183
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.13964182
• LogD (pH = 7.4): 1.099881
• Log P: 3.2593944
• 摩尔折射率: 82.4776 cm^3
• 极化性: 32.432354 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

• 熔点: 68-71 °C; 68-71°C
• 比旋光度: [α]20/D -55.0±4.0°, c = 1% in chloroform stab. with amylenes; -52 (c=1 in chloroform)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99% (sum of enantiomers, GC); 97%; 97%, ee 99+%
• Empirical Formula (Hill Notation): C18H21NO

详细说明

Sigma Aldrich - 43118

包装
250 mg in glass bottle