Home > Compound List > Compound details
1065074-52-3 molecular structure
click picture or here to close

methyl 4-hydroxy-8-(trifluoromethyl)quinoline-2-carboxylate

ChemBase ID: 291505
Molecular Formular: C12H8F3NO3
Molecular Mass: 271.1920296
Monoisotopic Mass: 271.04562778
SMILES and InChIs

SMILES:
O=C(c1nc2c(C(F)(F)F)cccc2c(O)c1)OC
Canonical SMILES:
COC(=O)c1cc(O)c2c(n1)c(ccc2)C(F)(F)F
InChI:
InChI=1S/C12H8F3NO3/c1-19-11(18)8-5-9(17)6-3-2-4-7(10(6)16-8)12(13,14)15/h2-5H,1H3,(H,16,17)
InChIKey:
YQFLSLNXTHQDHJ-UHFFFAOYSA-N

Cite this record

CBID:291505 http://www.chembase.cn/molecule-291505.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxy-8-(trifluoromethyl)quinoline-2-carboxylate
IUPAC Traditional name
methyl 4-hydroxy-8-(trifluoromethyl)quinoline-2-carboxylate
Synonyms
Methyl 4-hydroxy-8-(trifluoromethyl)quinoline-2-carboxylate
CAS Number
1065074-52-3
MDL Number
MFCD11053782
PubChem SID
180677036
PubChem CID
46738876

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231403 Please log in.
Data Source Data ID
PubChem 46738876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.671484  H Acceptors
H Donor LogD (pH = 5.5) 2.8944788 
LogD (pH = 7.4) 2.892239  Log P 2.894511 
Molar Refractivity 59.5872 cm3 Polarizability 23.139683 Å3
Polar Surface Area 59.42 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