methyl 2-hydroxy-8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

• ChemBase ID: 115170
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n12c(=O)c(c(nc1cc(cc2)C)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)nc2n(c1=O)ccc(c2)C
• InChI: InChI=1S/C11H10N2O4/c1-6-3-4-13-7(5-6)12-9(14)8(10(13)15)11(16)17-2/h3-5,14H,1-2H3
• InChIKey: DDEWYAMSCNPNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: methyl 2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
• Synonyms: methyl 2-hydroxy-8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD11986393
• PubChem SID: 162099981
• PubChem CID: 45496395

CALCULATED PROPERTIES

• Acid pKa: 6.307226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8209881
• LogD (pH = 7.4): -0.24104053
• Log P: 0.8838796
• Molar Refractivity: 69.333 cm^3
• Polarizability: 22.22194 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.093

Product Information

• Purity: 95+%