ethyl 4-methylpyrimidine-2-carboxylate

• ChemBase ID: 292644
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: CCOC(=O)c1nc(C)ccn1
• Canonical SMILES: CCOC(=O)c1nccc(n1)C
• InChI: InChI=1S/C8H10N2O2/c1-3-12-8(11)7-9-5-4-6(2)10-7/h4-5H,3H2,1-2H3
• InChIKey: MHRCVXXVOGKTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methylpyrimidine-2-carboxylate
• IUPAC Traditional name: ethyl 4-methylpyrimidine-2-carboxylate
• Synonyms: Ethyl 4-methylpyrimidine-2-carboxylate

Database IDs

• CAS Number: 1196156-62-3
• PubChem SID: 180678175
• PubChem CID: 68258114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94708717
• LogD (pH = 7.4): 0.9470892
• Log P: 0.9470892
• Molar Refractivity: 43.7486 cm^3
• Polarizability: 16.612806 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%