2-(hydroxymethyl)-5-methoxypyridin-4-ol

• ChemBase ID: 117444
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(c(cnc(c1)CO)OC)O
• Canonical SMILES: COc1cnc(cc1O)CO
• InChI: InChI=1S/C7H9NO3/c1-11-7-3-8-5(4-9)2-6(7)10/h2-3,9H,4H2,1H3,(H,8,10)
• InChIKey: LEQMEXDHGCSIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5-methoxypyridin-4-ol
• IUPAC Traditional name: 2-(hydroxymethyl)-5-methoxypyridin-4-ol
• Synonyms: 2-(Hydroxymethyl)-5-methoxy-4-pyridinol

Database IDs

• CAS Number: 6323-21-3
• MDL Number: MFCD14552182
• PubChem SID: 162089457
• PubChem CID: 234411

CALCULATED PROPERTIES

• Acid pKa: 10.364396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39351445
• LogD (pH = 7.4): -0.3920385
• Log P: -0.39154106
• Molar Refractivity: 38.6389 cm^3
• Polarizability: 15.061206 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.205

Product Information

• Purity: 95+%