CAS 130049-82-0|3-(2-chloroethyl)-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one|3-(2-chloroethyl)-9-hydroxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one|3-(2-Chloroethyl)-6,7,8...

General Information

Structure

Molecular Formula

C₁₁H₁₅ClN₂O₂

Molecular Mass

242.702

Exact Mass

242.08220541

Charge

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

Canonic Smiles

ClCCc1c(C)nc2n(c1=O)CCCC2O

Isomeric Smiles

c12nc(c(c(=O)n1CCCC2O)CCCl)C

Calculated Properties

JChem

Acid pKa

13.742353

H Acceptors

H Donor

LogD (pH = 5.5)

0.47520205

LogD (pH = 7.4)

0.4752027

Log P

0.47520292

Molar Refractivity

62.9918

Polarizability

23.733707

Polar Surface Area

52.9

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

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-one9-Hydroxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one3-(2-Chloroethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties