7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid hydrochloride

• ChemBase ID: 120889
• Molecular Formular: C9H6Cl2N2O3
• Molecular Mass: 261.06154
• Monoisotopic Mass: 259.97554742
• SMILES: n12c(=O)c(cnc1ccc(c2)Cl)C(=O)O.Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)c(cn2)C(=O)O.Cl
• InChI: InChI=1S/C9H5ClN2O3.ClH/c10-5-1-2-7-11-3-6(9(14)15)8(13)12(7)4-5;/h1-4H,(H,14,15);1H
• InChIKey: PHPYEEIYNHBLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215242
• PubChem CID: 56761172

CALCULATED PROPERTIES

• Acid pKa: 3.5385554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3206742
• LogD (pH = 7.4): -2.7296035
• Log P: 0.63390577
• Molar Refractivity: 53.7196 cm^3
• Polarizability: 19.582258 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl