2-(4-cyclohexylnaphthalen-1-yl)propanoic acid

• ChemBase ID: 157338
• Molecular Formular: C19H22O2
• Molecular Mass: 282.37678
• Monoisotopic Mass: 282.16197994
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 71109-09-6
• EC Number: 275-196-6
• MDL Number: MFCD00866019
• Beilstein Number: 5568831
• PubChem SID: 162251475
• PubChem CID: 72158

CALCULATED PROPERTIES

• Acid pKa: 4.737977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.427877
• LogD (pH = 7.4): 2.6507394
• Log P: 5.258446
• Molar Refractivity: 84.5819 cm^3
• Polarizability: 34.155827 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Tan Solid
• Melting Point: 144-148°C

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C19H22O2

DETAILS

Sigma Aldrich - 32533

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

Propionic acid type non-steroidal anti-inflammatory drug (NSAID).

REFERENCES

• 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)