3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

• ChemBase编号: 33
• 分子式: C8H9NO3
• 平均质量: 167.16196
• 单一同位素质量: 167.05824315
• SMILES: Oc1c(c(CO)cnc1C)C=O
• Canonical SMILES: O=Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
• InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
• IUPAC传统名: pyridoxal
• 别名: PL; Pyridoxaldehyde; Vitamin B6 hydrochloride; Pyridoxal

登记号

• CAS号: 66-72-8; 65-22-5
• PubChem SID: 160963496; 46506282
• PubChem CID: 1050
• CHEBI ID: 17310
• CHEMBL: 102970
• Chemspider ID: 1021
• DrugBank ID: DB00147
• KEGG ID: C00250
• 美国药典/FDA物质标识码: 3THM379K8A
• 维基百科标题: Pyridoxal

理论计算性质

JChem

• Acid pKa: 7.971194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16016957
• LogD (pH = 7.4): 0.07734484
• Log P: 0.17853081
• 摩尔折射率: 43.8734 cm^3
• 极化性: 16.20816 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.02
• LOG S: -1.16
• 溶解度: 1.17e+01 g/l

分子性质

理化性质

• 溶解度: Soluble
• 熔点: 165 °C (decomp.)
• 疏水性(logP): 0

详细说明

DrugBank - DB00147

• Drug Groups: approved; nutraceutical
• Description: The 4-carboxyaldehyde form of vitamin B 6 which is converted to pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. [PubChem]
• Indication: Pyridoxal is one of the natural forms available of vitamin B6, therefore, it is used for nutritional supplementation and for treating dietary shortage or imbalances.
• Pharmacology: Pyridoxal principally in the form of the coenzyme pyridoxal 5'-phosphate, is involved in a wide range of biochemical reactions, including the metabolism of amino acids and glycogen, the synthesis of nucleic acids, hemogloblin, sphingomyelin and other sphingolipids, and the synthesis of the neurotransmitters serotonin, dopamine, norepinephrine and gamma-aminobutyric acid (GABA).
• Toxicity: Oral LD₅₀ Rat: 2150 mg/kg, Oral LD₅₀ Mouse: 1800 mg/kg
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia