2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetic acid

• ChemBase ID: 11159
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C10H7NO4/c12-8(13)5-11-7-4-2-1-3-6(7)9(14)10(11)15/h1-4H,5H2,(H,12,13)
• InChIKey: KYAMYNWIAQNFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (2,3-dioxoindol-1-yl)acetic acid
• Synonyms: (2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetic acid; (2,3-Dioxo-2,3-dihydro-indol-1-yl)-acetic acid

Database IDs

• CAS Number: 60705-96-6
• MDL Number: MFCD00022920
• PubChem SID: 160974466
• PubChem CID: 43402

CALCULATED PROPERTIES

• Acid pKa: 3.2569847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9300023
• LogD (pH = 7.4): -3.1412692
• Log P: 0.29359293
• Molar Refractivity: 49.6755 cm^3
• Polarizability: 18.831203 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.283

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%