4-(difluoromethoxy)-1H-indole-2-carboxylic acid

• ChemBase ID: 250671
• Molecular Formular: C10H7F2NO3
• Molecular Mass: 227.1642864
• Monoisotopic Mass: 227.03939953
• SMILES: c1(cc2c([nH]1)cccc2OC(F)F)C(=O)O
• Canonical SMILES: FC(Oc1cccc2c1cc([nH]2)C(=O)O)F
• InChI: InChI=1S/C10H7F2NO3/c11-10(12)16-8-3-1-2-6-5(8)4-7(13-6)9(14)15/h1-4,10,13H,(H,14,15)
• InChIKey: XGOYZKXAIYPMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4-(difluoromethoxy)-1H-indole-2-carboxylic acid
• Synonyms: 4-(difluoromethoxy)-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08271773
• PubChem SID: 164306581
• PubChem CID: 7131351

CALCULATED PROPERTIES

• Acid pKa: 3.621532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54409677
• LogD (pH = 7.4): -0.9167227
• Log P: 2.4186788
• Molar Refractivity: 50.7503 cm^3
• Polarizability: 19.935541 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.581

Product Information

• Purity: 95%