Home > Compound List > Compound details
103900-77-2 molecular structure
click picture or here to close

ethyl 4,6-dihydroxy-2-(trifluoromethyl)pyridine-3-carboxylate

ChemBase ID: 43814
Molecular Formular: C9H8F3NO4
Molecular Mass: 251.1593296
Monoisotopic Mass: 251.0405424
SMILES and InChIs

SMILES:
c1(c(c(cc(n1)O)O)C(=O)OCC)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1c(O)cc(nc1C(F)(F)F)O
InChI:
InChI=1S/C9H8F3NO4/c1-2-17-8(16)6-4(14)3-5(15)13-7(6)9(10,11)12/h3H,2H2,1H3,(H2,13,14,15)
InChIKey:
QZEXFLHXHOIAAK-UHFFFAOYSA-N

Cite this record

CBID:43814 http://www.chembase.cn/molecule-43814.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4,6-dihydroxy-2-(trifluoromethyl)pyridine-3-carboxylate
IUPAC Traditional name
ethyl 4,6-dihydroxy-2-(trifluoromethyl)pyridine-3-carboxylate
Synonyms
Ethyl 4,6-dihydroxy-2-(trifluoromethyl)nicotinate
CAS Number
103900-77-2
MDL Number
MFCD09881353
PubChem SID
162048577
PubChem CID
54717818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54717818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.75672  H Acceptors
H Donor LogD (pH = 5.5) 3.0168605 
LogD (pH = 7.4) 3.0150182  Log P 3.016884 
Molar Refractivity 50.552 cm3 Polarizability 18.499722 Å3
Polar Surface Area 79.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
217 - 219 °C expand Show data source
217-219°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