2-[(4-chlorophenyl)sulfanyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 229018
• Molecular Formular: C15H9ClN2O2S
• Molecular Mass: 316.76216
• Monoisotopic Mass: 316.00732622
• SMILES: c1(c(c(=O)n2c(n1)cccc2)C=O)Sc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)Cl)nc2n(c1=O)cccc2
• InChI: InChI=1S/C15H9ClN2O2S/c16-10-4-6-11(7-5-10)21-14-12(9-19)15(20)18-8-2-1-3-13(18)17-14/h1-9H
• InChIKey: WLNRJIODISYYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-(4-Chloro-phenylsulfanyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• MDL Number: MFCD00836081
• PubChem SID: 164284928
• PubChem CID: 806472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9851263
• LogD (pH = 7.4): 2.9851263
• Log P: 2.9851263
• Molar Refractivity: 94.8645 cm^3
• Polarizability: 31.67182 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%