2-methylpyrimidin-4-ol

• ChemBase ID: 66516
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(nc(ccn1)O)C
• Canonical SMILES: Oc1ccnc(n1)C
• InChI: InChI=1S/C5H6N2O/c1-4-6-3-2-5(8)7-4/h2-3H,1H3,(H,6,7,8)
• InChIKey: QWIDYOLZFAQBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-methylpyrimidin-4-ol
• Synonyms: 2-methylpyrimidin-4-ol; 4-Hydroxy-2-methylpyrimidine; 2-methyl-pyrimidin-4-ol

Database IDs

• CAS Number: 19875-04-8; 67383-35-1
• MDL Number: MFCD00234103
• PubChem SID: 162032254
• PubChem CID: 250451

CALCULATED PROPERTIES

• Acid pKa: 12.563592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90161604
• LogD (pH = 7.4): 0.901644
• Log P: 0.90164727
• Molar Refractivity: 29.6411 cm^3
• Polarizability: 10.931211 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -0.27

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%