(4-methyl-2-phenylpyrimidin-5-yl)methanol

• ChemBase ID: 80707
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1c(c(cnc1c1ccccc1)CO)C
• Canonical SMILES: OCc1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C12H12N2O/c1-9-11(8-15)7-13-12(14-9)10-5-3-2-4-6-10/h2-7,15H,8H2,1H3
• InChIKey: LXJHDOHHZSZIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-2-phenylpyrimidin-5-yl)methanol
• IUPAC Traditional name: (4-methyl-2-phenylpyrimidin-5-yl)methanol
• Synonyms: (4-methyl-2-phenyl-5-pyrimidinyl)methanol; (4-Methyl-2-phenylpyrimidin-5-yl)methanol; 5-(Hydroxymethyl)-6-methyl-2-phenylpyrimidine

Database IDs

• CAS Number: 342405-27-0
• MDL Number: MFCD02682074
• PubChem SID: 162067827
• PubChem CID: 2776512

CALCULATED PROPERTIES

• Acid pKa: 14.449834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8376796
• LogD (pH = 7.4): 1.837955
• Log P: 1.8379586
• Molar Refractivity: 69.5408 cm^3
• Polarizability: 23.044296 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84.5-86°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%