2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid

• ChemBase ID: 63142
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c12c(ccc(c1)C(=O)O)NC(=O)C2
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)C(=O)O
• InChI: InChI=1S/C9H7NO3/c11-8-4-6-3-5(9(12)13)1-2-7(6)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
• InChIKey: LLLKBUWXODIMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 2-oxo-1,3-dihydroindole-5-carboxylic acid
• Synonyms: 2-Oxindole-5-carboxylic acid; 5-Carboxyindolin-2-one; 2,3-Dihydro-2-oxo-1H-indole-5-carboxylic acid; 2-Oxindole-5-carboxylic acid 97%; 2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid; 5-Carboxyoxindole; 2-oxoindoline-5-carboxylic acid

Database IDs

• CAS Number: 102359-00-2
• MDL Number: MFCD03411961
• PubChem SID: 162028881
• PubChem CID: 2773318

CALCULATED PROPERTIES

• Acid pKa: 4.1265235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6588218
• LogD (pH = 7.4): -2.3524535
• Log P: 0.7296331
• Molar Refractivity: 46.8411 cm^3
• Polarizability: 16.859426 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310-316°C
• Hydrophobicity(logP): 0.744

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%