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

• ChemBase ID: 35150
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n12c(nc(cc1=O)CCl)cccc2
• Canonical SMILES: ClCc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C9H7ClN2O/c10-6-7-5-9(13)12-4-2-1-3-8(12)11-7/h1-5H,6H2
• InChIKey: QANDFEYEAYUSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16867-35-9
• MDL Number: MFCD03001117
• PubChem SID: 160998457
• PubChem CID: 5155027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0478203
• LogD (pH = 7.4): 1.0478209
• Log P: 1.0478209
• Molar Refractivity: 53.3429 cm^3
• Polarizability: 18.914944 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Partition Coefficient: 0.739
• Hydrophobicity(logP): 0.27

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%