Home > Compound List > Compound details
77156-78-6 molecular structure
click picture or here to close

ethyl 6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

ChemBase ID: 90108
Molecular Formular: C13H13NO4
Molecular Mass: 247.24662
Monoisotopic Mass: 247.0844579
SMILES and InChIs

SMILES:
[nH]1cc(c(=O)c2cc(ccc12)OC)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c[nH]c2c(c1=O)cc(cc2)OC
InChI:
InChI=1S/C13H13NO4/c1-3-18-13(16)10-7-14-11-5-4-8(17-2)6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey:
VNGGYIBIGOOVNP-UHFFFAOYSA-N

Cite this record

CBID:90108 http://www.chembase.cn/molecule-90108.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
IUPAC Traditional name
ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate
Synonyms
Ethyl 4-hydroxy-6-methoxyquinoline-3-carboxylate
Ethyl 1,4-dihydro-6-methoxy-4-oxoquinoline-3-carboxylate
CAS Number
77156-78-6
MDL Number
MFCD00844092
PubChem SID
162076963
PubChem CID
228284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59341 external link Add to cart Please log in.
Data Source Data ID
PubChem 228284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.030567  H Acceptors
H Donor LogD (pH = 5.5) 2.0096874 
LogD (pH = 7.4) 1.0636946  Log P 2.1155372 
Molar Refractivity 67.0739 cm3 Polarizability 24.910133 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant 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