4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 34649
• 分子式: C8H12N2O2
• 平均质量: 168.19308
• 单一同位素质量: 168.08987763
• SMILES: c1(c(c(ncc1CO)C)O)CN
• Canonical SMILES: NCc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
• InChIKey: NHZMQXZHNVQTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: pyridoxamine
• 别名: 4-(Aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol; Pyridoxamine; 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol Dihydrochloride; 2-Methyl-3-hydroxy-4-aminomethyl-5-hydroxmethylpyridine Dihydrochloride; Pyridorin; Pyridoxylamine Dihydrochloride; PYRIDOXAMINE DIHYDROCHLORIDE

登记号

• CAS号: 524-36-7; 85-87-0
• EC号: 208-357-6
• MDL号: MFCD00464815
• PubChem SID: 160997956
• PubChem CID: 1052
• CHEBI ID: 16410
• CHEMBL: 593019
• Chemspider ID: 1023
• KEGG ID: C00534
• 维基百科标题: Pyridoxamine

理论计算性质

• Acid pKa: 7.816021
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.645828
• LogD (pH = 7.4): -2.061956
• Log P: -1.5896055
• 摩尔折射率: 45.7628 cm^3
• 极化性: 17.63022 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 220-224°C; 224-226°C (Decomposes)

安全信息

• 保存条件: 0°C, Desiccate; -20°C Freezer
• 保存注意事项: IRRITANT
• RTECS编号: UV1230000
• TSCA收录: false

产品相关信息

• 纯度: 95%; 99%

详细说明

MP Biomedicals - 02156450

Dihydrochloride
Purity: 99%
Crystalline