7-bromo-2-(hydroxymethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 256289
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: n12c(nc(cc1=O)CO)ccc(c2)Br
• Canonical SMILES: OCc1cc(=O)n2c(n1)ccc(c2)Br
• InChI: InChI=1S/C9H7BrN2O2/c10-6-1-2-8-11-7(5-13)3-9(14)12(8)4-6/h1-4,13H,5H2
• InChIKey: FTHCWOHHXOTFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-(hydroxymethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 7-bromo-2-(hydroxymethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD08442276
• PubChem SID: 164312199
• PubChem CID: 16769119

CALCULATED PROPERTIES

• Acid pKa: 14.480802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36653325
• LogD (pH = 7.4): 0.36653337
• Log P: 0.3665334
• Molar Refractivity: 57.8261 cm^3
• Polarizability: 20.568491 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -0.547

Product Information

• Purity: 95%