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

• ChemBase ID: 121560
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCCCC1
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2)N1CCCCC1
• InChI: InChI=1S/C14H15N3O2/c18-10-11-13(16-7-3-1-4-8-16)15-12-6-2-5-9-17(12)14(11)19/h2,5-6,9-10H,1,3-4,7-8H2
• InChIKey: BIEKQSISVQMOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2-(piperidin-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 4-oxo-2-(piperidin-1-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 4-oxo-2-(piperidin-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde; 4-Oxo-2-piperidin-1-yl-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• CAS Number: 33345-96-9
• MDL Number: MFCD01072152
• PubChem SID: 162215913
• PubChem CID: 794784

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1314486
• LogD (pH = 7.4): 1.1314877
• Log P: 1.1314882
• Molar Refractivity: 83.2253 cm^3
• Polarizability: 26.76434 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.388

Product Information

• Purity: 95%