(3,4-dimethoxypyridin-2-yl)methanol

• ChemBase ID: 92999
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: n1c(c(c(cc1)OC)OC)CO
• Canonical SMILES: COc1c(OC)ccnc1CO
• InChI: InChI=1S/C8H11NO3/c1-11-7-3-4-9-6(5-10)8(7)12-2/h3-4,10H,5H2,1-2H3
• InChIKey: BKTHTLOKUUJKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethoxypyridin-2-yl)methanol
• IUPAC Traditional name: (3,4-dimethoxypyridin-2-yl)methanol
• Synonyms: (3,4-Dimethoxypyridin-2-yl)methanol; 3,4-Dimethoxy-2-hydroxymethylpyridine

Database IDs

• CAS Number: 72830-08-1
• MDL Number: MFCD06795941
• PubChem SID: 162079697
• PubChem CID: 10725809

CALCULATED PROPERTIES

• Acid pKa: 13.819522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7637073
• LogD (pH = 7.4): -0.2591314
• Log P: -0.24564701
• Molar Refractivity: 43.1212 cm^3
• Polarizability: 16.957521 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant