3-(2-aminoethyl)-3-hydroxy-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 279201
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: C1(=O)C(c2c(N1)cccc2)(CCN)O.Cl
• Canonical SMILES: NCCC1(O)C(=O)Nc2c1cccc2.Cl
• InChI: InChI=1S/C10H12N2O2.ClH/c11-6-5-10(14)7-3-1-2-4-8(7)12-9(10)13;/h1-4,14H,5-6,11H2,(H,12,13);1H
• InChIKey: DDUINLVLNDWJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-3-hydroxy-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-3-hydroxy-1H-indol-2-one hydrochloride
• Synonyms: 3-(2-aminoethyl)-3-hydroxy-2,3-dihydro-1H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD20233623
• PubChem SID: 164335111
• PubChem CID: 54595189

CALCULATED PROPERTIES

• Acid pKa: 11.65113
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2870772
• LogD (pH = 7.4): -2.3099577
• Log P: -0.30417442
• Molar Refractivity: 53.703 cm^3
• Polarizability: 20.304848 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.853

Product Information

• Purity: 95%