Home > Compound List > Compound details
41078-70-0 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:164227 http://www.chembase.cn/molecule-164227.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
41078-70-0
PubChem SID
162258362
PubChem CID
817866

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C366150 external link Add to cart
PubChem 817866 external link
Data Source Data ID Price
TRC
C366150 external link Add to cart Please log in.
Data Source Data ID
PubChem 817866 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4981698  LogD (pH = 7.4) 1.4981713 
Log P 1.4981713  Molar Refractivity 62.686 cm3
Polarizability 22.57857 Å3 Polar Surface Area 32.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C366150 external link
An intermediate in the synthesis of Risperidone.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle