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1015856-60-6 molecular structure
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2-{[2-(2H3)methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

ChemBase ID: 156976
Molecular Formular: C14H11F3N2O2
Molecular Mass: 296.2445496
Monoisotopic Mass: 296.07726226
SMILES and InChIs

SMILES:
Cc1c(cccc1Nc1c(cccn1)C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)c1cccnc1Nc1cccc(c1C)C(F)(F)F
InChI:
InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKey:
NOOCSNJCXJYGPE-UHFFFAOYSA-N

Cite this record

CBID:156976 http://www.chembase.cn/molecule-156976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2-(2H3)methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
IUPAC Traditional name
2-{[2-(2H3)methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
Synonyms
2-[2-Methyl-d3-3-(trifluoromethyl)phenylamino]nicotinic acid
Flunixin-d3
2-[[2-(Methyl-d3)-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic Acid
2-(2-(Methyl-d3)-3-trifluoromethylanilino)nicotinic Acid
Sch 14714-d3
Flunixin-d3
2-[2-甲基-d3-3-(三氟甲基)苯氨基]烟酸
氟尼克辛-d3
CAS Number
1015856-60-6
MDL Number
MFCD08460515
PubChem SID
24860864
162251113
PubChem CID
16212207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3553996  LogD (pH = 7.4) 1.985294 
Log P 3.6344001  Molar Refractivity 70.9719 cm3
Polarizability 25.5156 Å3 Polar Surface Area 62.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 1.8828834 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
224-226°C expand Show data source
Mass Shift
M+3 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H8D3F3N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 34083 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - F455402 external link
Cyclooxigenase inhibitor. Anti-inflammatory; analgesic; antipyretic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • McLellan, R., et al.: Drug Metab. Dispos., 24, 1134 (1996)
  • • Hannan, P., et al.: Antimicrob. Agents Chemother., 41, 2037 (1996)
  • • Tasker, S., et al.: J. Microbiol. Methods., 56, 63 (1996)
  • • Regmi, N., et al.: J. Vet. Pharmacol. Therap., 28, 553 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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