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

• ChemBase ID: 275278
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: N1c2c(C(C1)CC(=O)O)cccc2.Cl
• Canonical SMILES: OC(=O)CC1CNc2c1cccc2.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;/h1-4,7,11H,5-6H2,(H,12,13);1H
• InChIKey: CCXFRHKTGXWCQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917313
• PubChem SID: 164331188
• PubChem CID: 54593616

CALCULATED PROPERTIES

• Acid pKa: 3.4988081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.038427796
• LogD (pH = 7.4): -1.7056077
• Log P: 0.31448
• Molar Refractivity: 50.2994 cm^3
• Polarizability: 18.61988 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%