methyl 2-phenylpyrimidine-5-carboxylate

• ChemBase ID: 101477
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(C(=O)OC)cnc(nc1)c1ccccc1
• Canonical SMILES: COC(=O)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C12H10N2O2/c1-16-12(15)10-7-13-11(14-8-10)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: SOMJCOFUAUMQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-phenylpyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-phenylpyrimidine-5-carboxylate
• Synonyms: methyl 2-phenylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 64074-29-9
• MDL Number: MFCD06797254
• PubChem SID: 162087566
• PubChem CID: 11206661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4535303
• LogD (pH = 7.4): 2.4535315
• Log P: 2.4535317
• Molar Refractivity: 70.1587 cm^3
• Polarizability: 23.238012 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%