2-(6-chloro-9H-carbazol-2-yl)(3,3,3-2H3)propanoic acid

• ChemBase ID: 157358
• Molecular Formular: C15H12ClNO2
• Molecular Mass: 273.71428
• Monoisotopic Mass: 273.05565631
• SMILES: CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C
• InChI: InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)
• InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-9H-carbazol-2-yl)(3,3,3-^2H₃)propanoic acid
• IUPAC Traditional name: 2-(6-chloro-9H-carbazol-2-yl)(3,3,3-^2H₃)propanoic acid
• Synonyms: 6-Chloro-α-(methyl-d3)-9H-carbazole-2-acetic Acid; (dl)-6-Chloro-α-(methyl-d3)carbazole-2-acetic Acid; C 5720-d3; Carprodyl-d3; (+/-)-Carprofen-d3; Imadyl-d3; NSC 297935-d3; Rimadyl-d3; Ro 20-5720-d3; rac Carprofen-d3; 6-Chloro-α-methyl-d3-9H-carbazole-2-acetic acid; Carprofen-d3; 6-氯-α-甲基-d3-9H-咔唑-2-乙酸; 卡洛芬-d3

Database IDs

• CAS Number: 1173019-42-5
• MDL Number: MFCD09840202
• PubChem SID: 162251495
• PubChem CID: 45038581

CALCULATED PROPERTIES

• Acid pKa: 4.4157977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7586398
• LogD (pH = 7.4): 0.99989116
• Log P: 3.875665
• Molar Refractivity: 74.1591 cm^3
• Polarizability: 30.937641 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Brownish Gray Solid
• Melting Point: 187-192°C (dec.)
• Mass Shift: M+3

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C15D3H9ClNO2

DETAILS

Sigma Aldrich - 32736

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

Toronto Research Chemicals - C184352

Labelled Carprofen (C184350). Anti-inflammatory.

REFERENCES

• Randall, L.O., et al.: Arch. Int. Pharmacodyn., 220, 94 (1976)
• Yu, T.F., et al.: J. Clin. Pharmacol., 20, 347 (1976)
• O’Brien, W.M., et al.: Pharmacotherapy, 7, 16 (1976)