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

• ChemBase ID: 267718
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(C(=O)Cc2c1cccc2)CCN
• Canonical SMILES: NCCN1C(=O)Cc2c1cccc2
• InChI: InChI=1S/C10H12N2O/c11-5-6-12-9-4-2-1-3-8(9)7-10(12)13/h1-4H,5-7,11H2
• InChIKey: IAZZQHWJVICMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09805470
• PubChem SID: 164323628
• PubChem CID: 20114255

CALCULATED PROPERTIES

• Acid pKa: 13.448426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7648087
• LogD (pH = 7.4): -1.4493209
• Log P: 0.13913244
• Molar Refractivity: 50.6506 cm^3
• Polarizability: 19.682673 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.487

Product Information

• Purity: 95%