6-methoxy-2-phenylpyrimidine-4-carboxylic acid

• ChemBase ID: 51828
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c1(nc(cc(n1)C(=O)O)OC)c1ccccc1
• Canonical SMILES: COc1nc(nc(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C12H10N2O3/c1-17-10-7-9(12(15)16)13-11(14-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
• InChIKey: UXPFEVPQMWWLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-phenylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-methoxy-2-phenylpyrimidine-4-carboxylic acid
• Synonyms: 6-Methoxy-2-phenylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 85815-04-9
• MDL Number: MFCD16710279
• PubChem SID: 162056591
• PubChem CID: 12846676

CALCULATED PROPERTIES

• Acid pKa: 0.5226762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69699377
• LogD (pH = 7.4): -0.6582591
• Log P: 2.7875693
• Molar Refractivity: 71.7943 cm^3
• Polarizability: 23.681192 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 153-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%