Home > Compound List > Compound details
1065074-53-4 molecular structure
click picture or here to close

methyl 6,8-difluoro-4-oxo-1,4-dihydroquinoline-2-carboxylate

ChemBase ID: 291497
Molecular Formular: C11H7F2NO3
Molecular Mass: 239.1749864
Monoisotopic Mass: 239.03939953
SMILES and InChIs

SMILES:
O=C(c1[nH]c2c(cc(F)cc2F)c(=O)c1)OC
Canonical SMILES:
COC(=O)c1cc(=O)c2c([nH]1)c(F)cc(c2)F
InChI:
InChI=1S/C11H7F2NO3/c1-17-11(16)8-4-9(15)6-2-5(12)3-7(13)10(6)14-8/h2-4H,1H3,(H,14,15)
InChIKey:
VNFFZRZFGCJZJY-UHFFFAOYSA-N

Cite this record

CBID:291497 http://www.chembase.cn/molecule-291497.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6,8-difluoro-4-oxo-1,4-dihydroquinoline-2-carboxylate
IUPAC Traditional name
methyl 6,8-difluoro-4-oxo-1H-quinoline-2-carboxylate
Synonyms
Methyl 6,8-difluoro-4-oxo-1,4-dihydroquinoline-2-carboxylate
CAS Number
1065074-53-4
MDL Number
MFCD11053876
PubChem SID
180677028
PubChem CID
22017496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231395 Please log in.
Data Source Data ID
PubChem 22017496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.8292155  H Acceptors
H Donor LogD (pH = 5.5) 2.0853128 
LogD (pH = 7.4) 1.1154219  Log P 2.2421877 
Molar Refractivity 57.5259 cm3 Polarizability 20.103565 Å3
Polar Surface Area 55.4 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

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