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

• ChemBase ID: 270600
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(c2c(NC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1CNc2c1cccc2
• InChI: InChI=1S/C9H9NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-4,7,10H,5H2,(H,11,12)
• InChIKey: RXHBTEVUVWXEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1H-indole-3-carboxylic acid
• Synonyms: 2,3-dihydro-1H-indole-3-carboxylic acid; INDOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 39891-70-8
• MDL Number: MFCD03840629
• PubChem SID: 164326510
• PubChem CID: 19697631

CALCULATED PROPERTIES

• Acid pKa: 3.10012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30917013
• LogD (pH = 7.4): -2.0061097
• Log P: 0.28596804
• Molar Refractivity: 45.6473 cm^3
• Polarizability: 16.782541 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.773

Product Information

• Purity: 95%; 98%