methyl 6-methoxy-2-phenylpyrimidine-4-carboxylate

• ChemBase ID: 51769
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(nc(cc(n1)C(=O)OC)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1cc(OC)nc(n1)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-17-11-8-10(13(16)18-2)14-12(15-11)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: ARNMGZKALBHAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methoxy-2-phenylpyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-methoxy-2-phenylpyrimidine-4-carboxylate
• Synonyms: Methyl 6-methoxy-2-phenyl-4-pyrimidinecarboxylate

Database IDs

• MDL Number: MFCD16622822
• PubChem SID: 162056532
• PubChem CID: 49757470

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8709307
• LogD (pH = 7.4): 2.8709357
• Log P: 2.8709357
• Molar Refractivity: 76.5634 cm^3
• Polarizability: 25.768927 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%