(2S)-pyrrolidin-2-ylmethanol

• ChemBase编号: 63852
• 分子式: C5H11NO
• 平均质量: 101.14694
• 单一同位素质量: 101.08406398
• SMILES: [C@H]1(CCCN1)CO
• Canonical SMILES: OC[C@@H]1CCCN1
• InChI: InChI=1S/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2/t5-/m0/s1
• InChIKey: HVVNJUAVDAZWCB-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-pyrrolidin-2-ylmethanol
• IUPAC传统名: (2S)-pyrrolidin-2-ylmethanol
• 别名: (S)-(+)-脯氨醇; (S)-(+)-2-(羟甲基)吡咯烷; L-脯氨醇; (S)-(+)-2-吡咯烷甲醇; H-Pro-ol; (S)-(+)-2-Pyrrolidinemethanol; (S)-(+)-Prolinol; (S)-Pyrrolidin-2-ylmethanol; L-Prolinol; (S)-(+)-2-(Hydroxymethyl)pyrrolidine 99%; (S)-(+)-2-(Hydroxymethyl)pyrrolidine; (S)-(+)-2-Pyrrolidinemethanol; L-2-Pyrrolidinemethanol; L-PROLINOL; (2S)-pyrrolidin-2-ylmethanol; (2S)-2-Pyrrolidinemethanol; (+)-2-Pyrrolidinemethanol; (2S)-2-(Hydroxymethyl)pyrrolidine; L-(+)-2-Pyrrolidinylmethanol; L-(+)-Prolinol; L-2-(Hydroxymethyl)pyrrolidine; [(2S)-Pyrrolidin-2-yl]methanol; [(S)-Pyrrolidin-2-yl]methanol; (S)-(+)-Prolinol, 95%

登记号

• CAS号: 23356-96-9; 79802-20-3
• EC号: 245-605-2
• MDL号: MFCD00005255
• Beilstein号: 79843
• PubChem SID: 24851225; 162029591
• PubChem CID: 640091

理论计算性质

• Acid pKa: 15.121073
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.6555982
• LogD (pH = 7.4): -3.4277017
• Log P: -0.41741595
• 摩尔折射率: 28.1969 cm^3
• 极化性: 11.356206 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Yellow Liquid
• 熔点: 42-44°C
• 沸点: 74-76 °C/2 mmHg(lit.); 74-76°C/2mm; 74-76°C/2mm
• 闪点: 186.8 °F; 86 °C; 86°C; 86°C(186°F)
• 密度: 1.025; 1.025 g/mL at 25 °C(lit.); 1.03 g/ml
• 折射率: 1.4853; n20/D 1.4853(lit.)
• 比旋光度: [α]20/D +31°, c = 1 in toluene; +31 (c=1 in toluene)
• 疏水性(logP): -0.308

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Air Sensitive & Hygroscopic; IRRITANT; Irritant/Air Sensitive
• 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; 36/38; R:36/37/38
• 安全公开号: 26-36; 26-37; S:20-25-26-37/39
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H227; H315-H319-H335
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H11NO

详细说明

MP Biomedicals - 02156382

1 ml = approx. 1.03 g

Sigma Aldrich - 186511

包装
1, 5 g in glass bottle
25 g in poly bottle

Toronto Research Chemicals - P756000

rac-Prolinol is an intermediate in the synthesis of Physostigmine and Physostigmine derivative used for treatment of Alzheimer's disease.

参考文献

• Pei-Pei, K., et al.: J. Med. Chem., 42, 4705 (1999)
• Siucak, J., et al.: Neuropharmacol., 51, 386 (1999)