5-(aminomethyl)-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 266117
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: N1C(=O)Cc2c1ccc(c2)CN.Cl
• Canonical SMILES: NCc1ccc2c(c1)CC(=O)N2.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c10-5-6-1-2-8-7(3-6)4-9(12)11-8;/h1-3H,4-5,10H2,(H,11,12);1H
• InChIKey: BUEZDNLMSHAYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 5-(aminomethyl)-2,3-dihydro-1H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD15209591
• PubChem SID: 164322027
• PubChem CID: 47002595

CALCULATED PROPERTIES

• Acid pKa: 13.191972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7851865
• LogD (pH = 7.4): -1.8087821
• Log P: 0.19781862
• Molar Refractivity: 48.0583 cm^3
• Polarizability: 17.83633 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): -0.341

Product Information

• Purity: 95%