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

• ChemBase ID: 15585
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1ccc2c(c1)N(CC2)CC(=O)O.Cl
• Canonical SMILES: OC(=O)CN1CCc2c1cccc2.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11;/h1-4H,5-7H2,(H,12,13);1H
• InChIKey: ABRZJQBFXCYXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: 2,3-dihydroindol-1-ylacetic acid hydrochloride
• Synonyms: 2,3-Dihydro-1H-indol-1-ylacetic acid hydrochloride; 2-(2,3-dihydro-1H-indol-1-yl)acetic acid hydrochloride; (2,3-Dihydro-1H-indol-1-yl)acetic acid hydrochloride

Database IDs

• CAS Number: 193544-62-6
• MDL Number: MFCD00460318
• PubChem SID: 160978892
• PubChem CID: 42614253

CALCULATED PROPERTIES

• Acid pKa: 4.4652734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5273737
• LogD (pH = 7.4): -1.2377666
• Log P: 1.5991615
• Molar Refractivity: 49.8808 cm^3
• Polarizability: 18.544437 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 150°C
• Hydrophobicity(logP): 1.955

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%