2-(chloromethyl)-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 124206
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n12c(nc(cc1=O)CCl)c(ccc2)O
• Canonical SMILES: ClCc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C9H7ClN2O2/c10-5-6-4-8(14)12-3-1-2-7(13)9(12)11-6/h1-4,13H,5H2
• InChIKey: GDPDHDSSORRBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-9-hydroxypyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-(chloromethyl)-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 162469-86-5
• MDL Number: MFCD14702906
• PubChem SID: 162218559
• PubChem CID: 49651994

CALCULATED PROPERTIES

• Acid pKa: 9.144898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8008982
• LogD (pH = 7.4): 0.7932541
• Log P: 0.80099654
• Molar Refractivity: 55.3103 cm^3
• Polarizability: 19.585194 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true