3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 164227
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n12c(cccc1)nc(c(c2=O)CCCl)C
• Canonical SMILES: ClCCc1c(C)nc2n(c1=O)cccc2
• InChI: InChI=1S/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3
• InChIKey: LFTGLYCNMGGMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-(2-Chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one; 3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 41078-70-0
• PubChem SID: 162258362
• PubChem CID: 817866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4981698
• LogD (pH = 7.4): 1.4981713
• Log P: 1.4981713
• Molar Refractivity: 62.686 cm^3
• Polarizability: 22.57857 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C366150

An intermediate in the synthesis of Risperidone.

REFERENCES

• Brown, T., et al.: J. Med. Chem., 33, 527 (1990)
• Yapi, A., et al.: Chem. Pharm. Bull., 48, 1886 (1990)
• Yapi, A., et al.: Arch. Pharm., 339, 201 (1990)