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

• ChemBase ID: 34649
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC Traditional name: pyridoxamine
• Synonyms: 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

Database IDs

• CAS Number: 524-36-7; 85-87-0
• EC Number: 208-357-6
• MDL Number: MFCD00464815
• PubChem SID: 160997956
• PubChem CID: 1052
• CHEBI ID: 16410
• CHEMBL: 593019
• Chemspider ID: 1023
• KEGG ID: C00534
• Wikipedia Title: Pyridoxamine

CALCULATED PROPERTIES

• Acid pKa: 7.816021
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.645828
• LogD (pH = 7.4): -2.061956
• Log P: -1.5896055
• Molar Refractivity: 45.7628 cm^3
• Polarizability: 17.63022 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 220-224°C; 224-226°C (Decomposes)

Safety Information

• Storage Condition: 0°C, Desiccate; -20°C Freezer
• Storage Warning: IRRITANT
• RTECS: UV1230000
• TSCA Listed: false

Product Information

• Purity: 95%; 99%

DETAILS

MP Biomedicals - 02156450

Dihydrochloride
Purity: 99%
Crystalline