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

• ChemBase ID: 251905
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=O)(c1cc2c(NCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C9H9NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2,(H,11,12)
• InChIKey: DZTLKUKANGQSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1H-indole-5-carboxylic acid
• Synonyms: indoline-5-carboxylic acid

Database IDs

• CAS Number: 15861-30-0
• MDL Number: MFCD07371642
• PubChem SID: 164307815
• PubChem CID: 8899763

CALCULATED PROPERTIES

• Acid pKa: 4.7810864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2871497
• LogD (pH = 7.4): -1.4809391
• Log P: 0.9753158
• Molar Refractivity: 46.8176 cm^3
• Polarizability: 16.680542 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%