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

• ChemBase ID: 119779
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1(=O)Nc2c(C1CCN)cccc2
• Canonical SMILES: NCCC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C10H12N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6,11H2,(H,12,13)
• InChIKey: SZDFIVJGWVHZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(2-aminoethyl)-1,3-dihydroindol-2-one
• Synonyms: 3-(2-aminoethyl)indolin-2-one; 3-(2-aminoethyl)-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 60716-71-4
• MDL Number: MFCD00130186
• PubChem SID: 162108172
• PubChem CID: 21095

CALCULATED PROPERTIES

• Acid pKa: 12.163884
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4953516
• LogD (pH = 7.4): -1.8130456
• Log P: 0.51604474
• Molar Refractivity: 52.3466 cm^3
• Polarizability: 19.683167 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%; 98%