2-(4-cyclohexylnaphthalen-1-yl)(3,3,3-2H3)propanoic acid

• ChemBase ID: 157339
• 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)(3,3,3-^2H₃)propanoic acid
• IUPAC Traditional name: 2-(4-cyclohexylnaphthalen-1-yl)(3,3,3-^2H₃)propanoic acid
• Synonyms: 4-Cyclohexyl-α-(methyl-d3)-1-naphthaleneacetic Acid; 2-(4-Cyclohexil-1-naphthyl)-propionic Acid-d3; CERM 10202-d3; PM-150-d3; Quadrisol-d3; Vedaprofen-d3; (±)-2-(4-Cyclohexylnaphthalen-1-yl)propionic acid-methyl-d3; Vedaprofen-d3; (±)-2-(4-环己基萘-1-基)甲基丙酸-d3; 维达洛芬-d3

Database IDs

• CAS Number: 1185054-34-5
• MDL Number: MFCD16652533
• PubChem SID: 162251476
• PubChem CID: 46783237

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: 34.155987 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 140-143°C
• Mass Shift: M+3

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): C19D3H19O2

DETAILS

Sigma Aldrich - 32534

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - V105302

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)