(6-methylpyrimidin-4-yl)methanol

• ChemBase ID: 242771
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1cnc(cc1C)CO
• Canonical SMILES: Cc1cc(CO)ncn1
• InChI: InChI=1S/C6H8N2O/c1-5-2-6(3-9)8-4-7-5/h2,4,9H,3H2,1H3
• InChIKey: SJMCIDWTRNPZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methylpyrimidin-4-yl)methanol
• IUPAC Traditional name: (6-methylpyrimidin-4-yl)methanol
• Synonyms: (6-methylpyrimidin-4-yl)methanol

Database IDs

• CAS Number: 74502-82-2
• MDL Number: MFCD16867979
• PubChem SID: 164298681
• PubChem CID: 21124116

CALCULATED PROPERTIES

• Acid pKa: 14.09148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5049725
• LogD (pH = 7.4): -0.50477487
• Log P: -0.50477225
• Molar Refractivity: 33.6075 cm^3
• Polarizability: 12.769945 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.851

Product Information

• Purity: 95%; 98%