4-oxo-4H-pyrido[1,2-a]pyrimidine-9-carbaldehyde

• ChemBase ID: 61765
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: n12c(c(ccc2)C=O)nccc1=O
• Canonical SMILES: O=Cc1cccn2c1nccc2=O
• InChI: InChI=1S/C9H6N2O2/c12-6-7-2-1-5-11-8(13)3-4-10-9(7)11/h1-6H
• InChIKey: ZYSIZKIHNYPAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4H-pyrido[1,2-a]pyrimidine-9-carbaldehyde
• IUPAC Traditional name: 4-oxopyrido[1,2-a]pyrimidine-9-carbaldehyde
• Synonyms: 4-Oxo-4H-pyrido[1,2-a]pyrimidine-9-carbaldehyde

Database IDs

• MDL Number: MFCD20444446
• PubChem SID: 162027506
• PubChem CID: 56773897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.033307552
• LogD (pH = 7.4): -0.033306897
• Log P: -0.03330689
• Molar Refractivity: 48.078 cm^3
• Polarizability: 17.161 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%