trimethylpyrimidin-4-ol

• ChemBase ID: 282862
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1c(c(c(nc1C)C)C)O
• Canonical SMILES: Cc1nc(C)c(c(n1)O)C
• InChI: InChI=1S/C7H10N2O/c1-4-5(2)8-6(3)9-7(4)10/h1-3H3,(H,8,9,10)
• InChIKey: BIXKUCQZIIOIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylpyrimidin-4-ol
• IUPAC Traditional name: trimethylpyrimidin-4-ol
• Synonyms: 2,5,6-trimethylpyrimidin-4-ol; 2,5,6-trimethyl-4-pyrimidinol

Database IDs

• CAS Number: 89943-15-7
• MDL Number: MFCD07357440
• PubChem SID: 180668393
• PubChem CID: 14220548

CALCULATED PROPERTIES

• Acid pKa: 13.21727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6021345
• LogD (pH = 7.4): 1.6021808
• Log P: 1.602182
• Molar Refractivity: 39.2738 cm^3
• Polarizability: 14.448448 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%