2-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid

• ChemBase ID: 102940
• Molecular Formular: C17H18Cl2O4
• Molecular Mass: 357.22842
• Monoisotopic Mass: 356.05821442
• SMILES: CC1(Cc2c(c(Cl)c(Cl)c(OCC(=O)O)c2)C1=O)C1CCCC1
• Canonical SMILES: OC(=O)COc1cc2CC(C(=O)c2c(c1Cl)Cl)(C)C1CCCC1
• InChI: InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)
• InChIKey: RNOJGTHBMJBOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid
• IUPAC Traditional name: [(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
• Synonyms: Indanyloxyacetic acid 94; R(+)-Methylindazone; R(+)-[(6,7-Dichloro-2-cyclopentyl-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl)-oxy]acetic acid; R(+)-IAA-94

Database IDs

• CAS Number: 54197-31-8
• PubChem SID: 162089374
• PubChem CID: 3667

CALCULATED PROPERTIES

• Acid pKa: 3.0556245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2093337
• LogD (pH = 7.4): 1.1533524
• Log P: 4.6209574
• Molar Refractivity: 87.508 cm^3
• Polarizability: 34.27812 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02119138

Purity: 98%
Potent inhibitor of skeletal muscle and epithelial chloride channels.