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

• ChemBase ID: 811130
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: Cl.C1(=O)C(c2cc(ccc2N1)C)CN
• Canonical SMILES: Cc1cc2C(CN)C(=O)Nc2cc1.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c1-6-2-3-9-7(4-6)8(5-11)10(13)12-9;/h2-4,8H,5,11H2,1H3,(H,12,13);1H
• InChIKey: DXCVLNUWYVKOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-5-methyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-5-methyl-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-AMINOMETHYL-5-METHYL-1,3-DIHYDRO-INDOL-2-ONE HCL

CALCULATED PROPERTIES

• Acid pKa: 11.937819
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0395806
• LogD (pH = 7.4): -0.5119779
• Log P: 0.7408049
• Molar Refractivity: 52.6328 cm^3
• Polarizability: 19.604887 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%