ethyl 2-methylpyrimidine-4-carboxylate

• ChemBase ID: 244826
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: n1c(C(=O)OCC)ccnc1C
• Canonical SMILES: CCOC(=O)c1ccnc(n1)C
• InChI: InChI=1S/C8H10N2O2/c1-3-12-8(11)7-4-5-9-6(2)10-7/h4-5H,3H2,1-2H3
• InChIKey: COHAOGKPYSIRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76240-14-7
• MDL Number: MFCD11045650
• PubChem SID: 164300736
• PubChem CID: 12637816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9470654
• LogD (pH = 7.4): 0.9470889
• Log P: 0.9470892
• Molar Refractivity: 43.7486 cm^3
• Polarizability: 16.608885 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.355

Product Information

• Purity: 95%; 98%