(2,3-dimethoxyphenyl)(pyridin-4-yl)methanol

• ChemBase ID: 44811
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c(c(OC)ccc1)OC)C(c1ccncc1)O
• Canonical SMILES: COc1c(OC)cccc1C(c1ccncc1)O
• InChI: InChI=1S/C14H15NO3/c1-17-12-5-3-4-11(14(12)18-2)13(16)10-6-8-15-9-7-10/h3-9,13,16H,1-2H3
• InChIKey: IRFMPRSXHIYMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethoxyphenyl)(pyridin-4-yl)methanol
• IUPAC Traditional name: (2,3-dimethoxyphenyl)(pyridin-4-yl)methanol
• Synonyms: (2,3-Dimethoxyphenyl)(4-pyridinyl)methanol

Database IDs

• CAS Number: 243640-27-9
• MDL Number: MFCD04966948
• PubChem SID: 162049574
• PubChem CID: 314742

CALCULATED PROPERTIES

• Acid pKa: 13.307137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3559254
• LogD (pH = 7.4): 1.4556444
• Log P: 1.4571213
• Molar Refractivity: 67.9262 cm^3
• Polarizability: 26.507467 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%