ethyl 7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

• ChemBase ID: 244341
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: n12c(=O)c(cnc1ccc(c2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C11H9ClN2O3/c1-2-17-11(16)8-5-13-9-4-3-7(12)6-14(9)10(8)15/h3-6H,2H2,1H3
• InChIKey: AQDZYTGKOBFITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 7-chloro-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
• Synonyms: ethyl 7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD20922945
• PubChem SID: 164300251
• PubChem CID: 3932782

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3699411
• LogD (pH = 7.4): 1.3699411
• Log P: 1.3699411
• Molar Refractivity: 63.2373 cm^3
• Polarizability: 23.452394 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%