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1072944-69-4 molecular structure
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methyl 4-hydroxy-7-(trifluoromethyl)quinoline-2-carboxylate

ChemBase ID: 291504
Molecular Formular: C12H8F3NO3
Molecular Mass: 271.1920296
Monoisotopic Mass: 271.04562778
SMILES and InChIs

SMILES:
O=C(c1nc2cc(C(F)(F)F)ccc2c(O)c1)OC
Canonical SMILES:
COC(=O)c1cc(O)c2c(n1)cc(cc2)C(F)(F)F
InChI:
InChI=1S/C12H8F3NO3/c1-19-11(18)9-5-10(17)7-3-2-6(12(13,14)15)4-8(7)16-9/h2-5H,1H3,(H,16,17)
InChIKey:
HXMSYFTWUSYAPH-UHFFFAOYSA-N

Cite this record

CBID:291504 http://www.chembase.cn/molecule-291504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxy-7-(trifluoromethyl)quinoline-2-carboxylate
IUPAC Traditional name
methyl 4-hydroxy-7-(trifluoromethyl)quinoline-2-carboxylate
Synonyms
Methyl 4-hydroxy-7-(trifluoromethyl)quinoline-2-carboxylate
CAS Number
1072944-69-4
MDL Number
MFCD11504916
PubChem SID
180677035
PubChem CID
22017497

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231402 Please log in.
Data Source Data ID
PubChem 22017497 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.814955  H Acceptors
H Donor LogD (pH = 5.5) 2.8944798 
LogD (pH = 7.4) 2.8928761  Log P 2.894511 
Molar Refractivity 59.5872 cm3 Polarizability 23.136452 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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