2-(chloromethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-9-carboxylic acid

• ChemBase ID: 124378
• Molecular Formular: C10H7ClN2O3
• Molecular Mass: 238.62718
• Monoisotopic Mass: 238.01451977
• SMILES: c12n(c(=O)cc(n2)CCl)cccc1C(=O)O
• Canonical SMILES: ClCc1cc(=O)n2c(n1)c(ccc2)C(=O)O
• InChI: InChI=1S/C10H7ClN2O3/c11-5-6-4-8(14)13-3-1-2-7(10(15)16)9(13)12-6/h1-4H,5H2,(H,15,16)
• InChIKey: XLPQNGYHUQNQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-9-carboxylic acid
• IUPAC Traditional name: 2-(chloromethyl)-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid
• Synonyms: 2-(chloromethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-9-carboxylic acid

Database IDs

• PubChem SID: 162218731
• PubChem CID: 51048446

CALCULATED PROPERTIES

• Acid pKa: 3.8794103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9904834
• LogD (pH = 7.4): -2.5890431
• Log P: 0.63506395
• Molar Refractivity: 59.4172 cm^3
• Polarizability: 21.386036 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true