6-(methoxymethyl)-2-phenylpyrimidin-4-ol

• ChemBase ID: 41377
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1c(nc(cc1O)COC)c1ccccc1
• Canonical SMILES: COCc1cc(O)nc(n1)c1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-16-8-10-7-11(15)14-12(13-10)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,14,15)
• InChIKey: QNBCSPSCVHYQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-2-phenylpyrimidin-4-ol
• IUPAC Traditional name: 6-(methoxymethyl)-2-phenylpyrimidin-4-ol
• Synonyms: 6-(Methoxymethyl)-2-phenyl-4-pyrimidinol; 6-(Methoxymethyl)-2-phenylpyrimidine-4-ol; 4-Hydroxy-6-methoxymethyl-2-phenylpyrimidine 95%

Database IDs

• CAS Number: 339278-89-6
• MDL Number: MFCD00269583
• PubChem SID: 162046140
• PubChem CID: 2736560

CALCULATED PROPERTIES

• Acid pKa: 11.752021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7161434
• LogD (pH = 7.4): 2.7161262
• Log P: 2.7161448
• Molar Refractivity: 71.4727 cm^3
• Polarizability: 23.789396 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%