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93076-03-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:294350 http://www.chembase.cn/molecule-294350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
93076-03-0
MDL Number
MFCD09031252
PubChem SID
180679881
PubChem CID
15605782

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD79327 Please log in.
Data Source Data ID
PubChem 15605782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3462616  LogD (pH = 7.4) 1.3462688 
Log P 1.3462689  Molar Refractivity 61.4996 cm3
Polarizability 23.071484 Å3 Polar Surface Area 32.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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