methyl 5-methyl-2-(pyrimidin-2-yl)benzoate

• ChemBase ID: 292899
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: COC(=O)c1c(ccc(C)c1)c1ncccn1
• Canonical SMILES: COC(=O)c1cc(C)ccc1c1ncccn1
• InChI: InChI=1S/C13H12N2O2/c1-9-4-5-10(11(8-9)13(16)17-2)12-14-6-3-7-15-12/h3-8H,1-2H3
• InChIKey: CLMWIPNRUDBNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-2-(pyrimidin-2-yl)benzoate
• IUPAC Traditional name: methyl 5-methyl-2-(pyrimidin-2-yl)benzoate
• Synonyms: Methyl 5-methyl-2-(pyrimidin-2-yl)benzoate

Database IDs

• CAS Number: 1088994-20-0
• PubChem SID: 180678430
• PubChem CID: 58332757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9533226
• LogD (pH = 7.4): 2.9533384
• Log P: 2.9533386
• Molar Refractivity: 75.1999 cm^3
• Polarizability: 25.001467 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%