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

• ChemBase ID: 294350
• Molecular Formular: C11H16Cl2N2O
• Molecular Mass: 263.16354
• Monoisotopic Mass: 262.0639685
• SMILES: O=c1c(CCCl)c(C)nc2n1CCCC2.Cl
• Canonical SMILES: ClCCc1c(C)nc2n(c1=O)CCCC2.Cl
• InChI: InChI=1S/C11H15ClN2O.ClH/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8;/h2-7H2,1H3;1H
• InChIKey: OPYLAGAQMHMBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93076-03-0
• MDL Number: MFCD09031252
• PubChem SID: 180679881
• PubChem CID: 15605782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3462616
• LogD (pH = 7.4): 1.3462688
• Log P: 1.3462689
• Molar Refractivity: 61.4996 cm^3
• Polarizability: 23.071484 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%