2-chloro-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 113512
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: n12c(nc(cc1=O)Cl)cccc2
• Canonical SMILES: Clc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C8H5ClN2O/c9-6-5-8(12)11-4-2-1-3-7(11)10-6/h1-5H
• InChIKey: CGGMQFDVKUHJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-chloropyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-Chloro-pyrido[1,2-a]pyrimidin-4-one; 2-chloro-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 5418-94-0
• MDL Number: MFCD00457859
• PubChem SID: 162098414
• PubChem CID: 94959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2073774
• LogD (pH = 7.4): 1.2073774
• Log P: 1.2073774
• Molar Refractivity: 57.7793 cm^3
• Polarizability: 17.107996 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 144°C
• Partition Coefficient: 1.049
• Hydrophobicity(logP): 0.437

Product Information

• Purity: 95%; 95+%