ethyl 2-methylpyrimidine-5-carboxylate

• ChemBase ID: 287245
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: O=C(c1cnc(C)nc1)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C8H10N2O2/c1-3-12-8(11)7-4-9-6(2)10-5-7/h4-5H,3H2,1-2H3
• InChIKey: OTCUHRIIVIPBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-methylpyrimidine-5-carboxylate
• Synonyms: Ethyl 2-methylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 2134-38-5
• MDL Number: MFCD09863191
• PubChem SID: 180672776
• PubChem CID: 14639203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9599678
• LogD (pH = 7.4): 0.959976
• Log P: 0.95997614
• Molar Refractivity: 44.1206 cm^3
• Polarizability: 16.603455 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%