3-(2-chloroethyl)-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 68109
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c12nc(c(c(=O)n1CCCC2O)CCCl)C
• Canonical SMILES: ClCCc1c(C)nc2n(c1=O)CCCC2O
• InChI: InChI=1S/C11H15ClN2O2/c1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7/h9,15H,2-6H2,1H3
• InChIKey: JKVUGXRJSYRXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-chloroethyl)-9-hydroxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidine-4-one; 9-Hydroxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one; 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 130049-82-0
• MDL Number: MFCD09835552
• PubChem SID: 162033841
• PubChem CID: 15547194

CALCULATED PROPERTIES

• Acid pKa: 13.742353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47520205
• LogD (pH = 7.4): 0.4752027
• Log P: 0.47520292
• Molar Refractivity: 62.9918 cm^3
• Polarizability: 23.733707 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Orange Solid
• Melting Point: 100-102°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%