4-methylpyrimidin-2-ol

• ChemBase ID: 68585
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(nc(ccn1)C)O
• Canonical SMILES: Cc1ccnc(n1)O
• InChI: InChI=1S/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)
• InChIKey: AHHHDTLXONDKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyrimidin-2-ol
• IUPAC Traditional name: 4-methylpyrimidin-2-ol
• Synonyms: 4-Methylpyrimidin-2-ol; 2-HYDROXY-4-METHYLPYRIMIDINE; 4-methyl-2-pyrimidinol

Database IDs

• CAS Number: 15231-48-8
• MDL Number: MFCD00044500
• PubChem SID: 162103485
• PubChem CID: 407091

CALCULATED PROPERTIES

• Acid pKa: 13.685642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.556325
• LogD (pH = 7.4): 0.5563261
• Log P: 0.5563263
• Molar Refractivity: 29.2407 cm^3
• Polarizability: 10.935776 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%