3-butyl-2-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 60939
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n12c(=O)c(c(nc1cccc2)O)CCCC
• Canonical SMILES: CCCCc1c(O)nc2n(c1=O)cccc2
• InChI: InChI=1S/C12H14N2O2/c1-2-3-6-9-11(15)13-10-7-4-5-8-14(10)12(9)16/h4-5,7-8,15H,2-3,6H2,1H3
• InChIKey: DILLAEPULZNINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-2-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-butyl-2-hydroxypyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-Butyl-2-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00517747
• PubChem SID: 162026680
• PubChem CID: 1905942

CALCULATED PROPERTIES

• Acid pKa: 7.9655075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.401818
• LogD (pH = 7.4): 2.2988663
• Log P: 2.4033043
• Molar Refractivity: 72.3677 cm^3
• Polarizability: 23.21004 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false