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71109-09-6 molecular structure
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2-(4-cyclohexylnaphthalen-1-yl)propanoic acid

ChemBase ID: 157338
Molecular Formular: C19H22O2
Molecular Mass: 282.37678
Monoisotopic Mass: 282.16197994
SMILES and InChIs

SMILES:
CC(c1ccc(c2c1cccc2)C1CCCCC1)C(=O)O
Canonical SMILES:
OC(=O)C(c1ccc(c2c1cccc2)C1CCCCC1)C
InChI:
InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)
InChIKey:
VZUGVMQFWFVFBX-UHFFFAOYSA-N

Cite this record

CBID:157338 http://www.chembase.cn/molecule-157338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
IUPAC Traditional name
2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
Synonyms
4-Cyclohexyl-α-methyl-1-naphthaleneacetic Acid
2-(4-Cyclohexil-1-naphthyl)-propionic Acid
CERM 10202
PM-150
Quadrisol
Vedaprofen
(±)-2-(4-Cyclohexylnaphthalen-1-yl)propionic acid
Vedaprofen
(±)-2-(4-环己基萘-1-基)丙酸
维达洛芬
CAS Number
71109-09-6
EC Number
275-196-6
MDL Number
MFCD00866019
Beilstein Number
5568831
PubChem SID
162251475
PubChem CID
72158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 72158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.737977  H Acceptors
H Donor LogD (pH = 5.5) 4.427877 
LogD (pH = 7.4) 2.6507394  Log P 5.258446 
Molar Refractivity 84.5819 cm3 Polarizability 34.155827 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Tan Solid expand Show data source
Melting Point
144-148°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C19H22O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 32533 external link
Application
Commission Regulation (EU) No 37/2010 of 22 December 2009 on pharmacologically active substances and their classification regarding maximum residue limits in foodstuffs of animal origin
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - V105300 external link
Propionic acid type non-steroidal anti-inflammatory drug (NSAID).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mitchell, J., et al.: Biochem. Pharmacol., 50, 1535 (1995)
  • • Haak, T., et al.: Clin. Exp. Rheumatol., 14(1995)
  • • 633 (1995)
  • • Lees, P., et al.: J. Vet. Pharmacol. Ther., 22, 96 (1995)
  • • Hawkey, C., et al.: Arthritis Rheum., 43, 370 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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