methyl 2-methylpyrimidine-5-carboxylate

• ChemBase ID: 53766
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(C(=O)OC)cnc(nc1)C
• Canonical SMILES: COC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C7H8N2O2/c1-5-8-3-6(4-9-5)7(10)11-2/h3-4H,1-2H3
• InChIKey: XGWMLJAOJOALRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-methylpyrimidine-5-carboxylate
• Synonyms: Methyl 2-methylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 5571/3/9; 5571-03-9
• MDL Number: MFCD11111634
• PubChem SID: 162058529
• PubChem CID: 45117333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.61018366
• LogD (pH = 7.4): 0.61019194
• Log P: 0.61019206
• Molar Refractivity: 39.372 cm^3
• Polarizability: 14.775168 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%