6-methylpyrimidin-4-ol

• ChemBase ID: 59342
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(ncnc(c1)O)C
• Canonical SMILES: Cc1ncnc(c1)O
• InChI: InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
• InChIKey: LHRIUKSRPHFASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyrimidin-4-ol
• IUPAC Traditional name: 4(1H)-pyrimidinone, 6-methyl-
• Synonyms: 6-Methylpyrimidin-4-ol; 4-HYDROXY-6-METHYLPYRIMIDINE

Database IDs

• CAS Number: 156647-96-0; 3524-87-6
• MDL Number: MFCD00053575
• PubChem SID: 162064105
• PubChem CID: 19043

CALCULATED PROPERTIES

• Acid pKa: 12.482131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47197983
• LogD (pH = 7.4): 0.47199407
• Log P: 0.47199783
• Molar Refractivity: 29.6082 cm^3
• Polarizability: 10.929855 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.077

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%