2-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 35854
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: n12c(=O)c(c(nc1cccc2)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)nc2n(c1=O)cccc2
• InChI: InChI=1S/C9H5ClN2O2/c10-8-6(5-13)9(14)12-4-2-1-3-7(12)11-8/h1-5H
• InChIKey: VHLHXLJSHPMFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17481-62-8
• MDL Number: MFCD00858192
• PubChem SID: 160999161
• PubChem CID: 97222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6360043
• LogD (pH = 7.4): 0.6360043
• Log P: 0.6360043
• Molar Refractivity: 62.9282 cm^3
• Polarizability: 19.07242 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Partition Coefficient: 0.935
• Hydrophobicity(logP): 0.184

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%