2-benzylpyrimidine-4,6-diol

• ChemBase ID: 58465
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1c(nc(nc1O)Cc1ccccc1)O
• Canonical SMILES: Oc1cc(O)nc(n1)Cc1ccccc1
• InChI: InChI=1S/C11H10N2O2/c14-10-7-11(15)13-9(12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
• InChIKey: GOLXNPRSAZFLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylpyrimidine-4,6-diol
• IUPAC Traditional name: 2-benzylpyrimidine-4,6-diol
• Synonyms: 2-Benzylpyrimidine-4,6-diol

Database IDs

• MDL Number: MFCD09743480
• PubChem SID: 162063228
• PubChem CID: 23042617

CALCULATED PROPERTIES

• Acid pKa: 12.451115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.054689
• LogD (pH = 7.4): 3.0546854
• Log P: 3.0546892
• Molar Refractivity: 56.6574 cm^3
• Polarizability: 21.112337 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false