3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid

• ChemBase ID: 104571
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: Cc1ncc(CO)c(C(=O)O)c1O
• Canonical SMILES: OCc1cnc(c(c1C(=O)O)O)C
• InChI: InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
• InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid
• IUPAC Traditional name: pyridoxic acid
• Synonyms: 4-Pyridoxic acid; 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 4-PYRIDOXIC ACID; 2-甲基-3-羟基-4-羧基-5-羟甲基吡啶; 3-羟基-5-(羟甲基)-2-甲基-4-吡啶羧酸; 4-吡哆酸

Database IDs

• CAS Number: 82-82-6
• EC Number: 201-440-8
• MDL Number: MFCD00006334
• PubChem SID: 24899046; 162091603
• PubChem CID: 6723

CALCULATED PROPERTIES

• Acid pKa: 2.5470192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.031036
• LogD (pH = 7.4): -3.2927299
• Log P: -0.75033337
• Molar Refractivity: 44.5456 cm^3
• Polarizability: 16.715502 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-261 °C (dec.)(lit.)

Safety Information

• Storage Condition: 0°C, Desiccate
• RTECS: NS1800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02156452

Crystalline

Sigma Aldrich - P9630

包装
25, 100, 500 mg in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P9630.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.