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

• ChemBase ID: 52714
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1c(c(c(c(n1)C)O)COC)CO
• Canonical SMILES: COCc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3
• InChIKey: SVINQHQHARVZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol
• IUPAC Traditional name: ginkgotoxin
• Synonyms: 5-(Hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol

Database IDs

• CAS Number: 1464-33-1
• MDL Number: MFCD00464810
• PubChem SID: 162057477
• PubChem CID: 76581

CALCULATED PROPERTIES

• Acid pKa: 8.594956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6364634
• LogD (pH = 7.4): -0.3415821
• Log P: -0.3081948
• Molar Refractivity: 48.8565 cm^3
• Polarizability: 18.655376 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%