(2S)-piperidine-2-carboxylic acid

• ChemBase编号: 103484
• 分子式: C6H11NO2
• 平均质量: 129.15704
• 单一同位素质量: 129.0789786
• SMILES: OC(=O)[C@@H]1CCCCN1
• Canonical SMILES: OC(=O)[C@@H]1CCCCN1
• InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
• InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-piperidine-2-carboxylic acid
• IUPAC传统名: L-pipecolic acid
• 别名: L-哌啶-2-甲酸; (S)-(-)-2-Piperidinecarboxylic acid; L-Pipecolic acid; (2S)-piperidine-2-carboxylic acid; (S)-Piperidine-2-carboxylic acid; L-2-Piperidinecarboxylic acid; L-Homoproline; L-PIPECOLIC ACID; (S)-(-)-Piperidine-2-carboxylic acid; H-Pip-OH; L-Pipecolinic acid

登记号

• CAS号: 3105-95-1
• EC号: 221-462-1
• MDL号: MFCD00005981
• Beilstein号: 81093
• 默克索引号: 147458
• PubChem SID: 24898330; 162103004
• PubChem CID: 439227

理论计算性质

• Acid pKa: 2.0631034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.124041
• LogD (pH = 7.4): -2.1243129
• Log P: -2.1239622
• 摩尔折射率: 32.6653 cm^3
• 极化性: 13.120767 Å^3
• 极化表面积: 49.33 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

• 熔点: 272 °C(lit.); ca 270°C dec.
• 比旋光度: [α]20/D -26±1°, c = 4% in H2O; [α]25/D -26.4°, c = 1 in H2O; -26 (c=1 in water)
• 疏水性(logP): -1.854

安全信息

• 保存条件: Room Temperature (15-30°C)
• 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; R:36/37/38
• 安全公开号: 26-36; 26-37; S:20-25-26-37/39
• 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%; ≥99.0% (NT); 95%; 99%; 99% (titration)
• 级别: puriss.
• Empirical Formula (Hill Notation): C6H11NO2

详细说明

MP Biomedicals - 02151898

Crystalline
Purity: 99+%
Proline homolog

Sigma Aldrich - P2519

包装
1 g in glass bottle
100, 250 mg in glass bottle
Biochem/physiol Actions
L-Pipecolic acid is a lysine metabolite; defect in its catabolism is involved in hyperpipecolic acidemia, cerebro-hepato-renal syndrome, neonatal onset adrenoleukodystrophy, and infantile Refsum disease.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P2519.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 237752

General description
Occurs in seeds, malt, edible mushrooms, fruits, etc.
包装
100 mg in glass bottle