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

• ChemBase ID: 243805
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1c(c(cnc1C)CO)O
• Canonical SMILES: OCc1cnc(nc1O)C
• InChI: InChI=1S/C6H8N2O2/c1-4-7-2-5(3-9)6(10)8-4/h2,9H,3H2,1H3,(H,7,8,10)
• InChIKey: ATTZFOQANXUZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methylpyrimidin-4-ol
• Synonyms: 5-(hydroxymethyl)-2-methylpyrimidin-4-ol

Database IDs

• CAS Number: 698-30-6
• MDL Number: MFCD08704419
• PubChem SID: 164299715
• PubChem CID: 14779126

CALCULATED PROPERTIES

• Acid pKa: 12.475912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14079869
• LogD (pH = 7.4): 0.1408119
• Log P: 0.14081568
• Molar Refractivity: 36.457 cm^3
• Polarizability: 13.423791 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.28

Product Information

• Purity: 95%; 98%