Home > Compound List > Compound details
33323-03-4 molecular structure
click picture or here to close

ethyl 2-methyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

ChemBase ID: 41385
Molecular Formular: C19H21NO3
Molecular Mass: 311.37494
Monoisotopic Mass: 311.15214354
SMILES and InChIs

SMILES:
C1(=C(NC2=C(C1c1ccccc1)C(=O)CCC2)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1=C(C)NC2=C(C1c1ccccc1)C(=O)CCC2
InChI:
InChI=1S/C19H21NO3/c1-3-23-19(22)16-12(2)20-14-10-7-11-15(21)18(14)17(16)13-8-5-4-6-9-13/h4-6,8-9,17,20H,3,7,10-11H2,1-2H3
InChIKey:
CDCHBGAVEDMTJL-UHFFFAOYSA-N

Cite this record

CBID:41385 http://www.chembase.cn/molecule-41385.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-methyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
IUPAC Traditional name
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
Synonyms
Ethyl 2-methyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CAS Number
33323-03-4
MDL Number
MFCD00619417
PubChem SID
162046148
PubChem CID
2763934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.85011  H Acceptors
H Donor LogD (pH = 5.5) 2.4865232 
LogD (pH = 7.4) 2.4973402  Log P 2.49748 
Molar Refractivity 91.1183 cm3 Polarizability 34.297863 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
260 - 262 °C expand Show data source
260-262°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle