2H,3H,4H-pyrido[1,2-a]pyrimidin-3-ol hydrochloride

• ChemBase ID: 234900
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: n12c(=NCC(C1)O)cccc2.Cl
• Canonical SMILES: OC1CN=c2n(C1)cccc2.Cl
• InChI: InChI=1S/C8H10N2O.ClH/c11-7-5-9-8-3-1-2-4-10(8)6-7;/h1-4,7,11H,5-6H2;1H
• InChIKey: VAUHXGBJYDPUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-pyrido[1,2-a]pyrimidin-3-ol hydrochloride
• IUPAC Traditional name: 2H,3H,4H-pyrido[1,2-a]pyrimidin-3-ol hydrochloride
• Synonyms: 2H,3H,4H-pyrido[1,2-a]pyrimidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD00593494
• PubChem SID: 164290810
• PubChem CID: 197837

CALCULATED PROPERTIES

• Acid pKa: 14.211292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6511474
• LogD (pH = 7.4): -1.514868
• Log P: -0.31768435
• Molar Refractivity: 44.2873 cm^3
• Polarizability: 16.009762 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%