3-amino-1-methyl-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 15868
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1ccc2c(c1)C(C(=O)N2C)N.Cl
• Canonical SMILES: O=C1C(N)c2c(N1C)cccc2.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c1-11-7-5-3-2-4-6(7)8(10)9(11)12;/h2-5,8H,10H2,1H3;1H
• InChIKey: QGSSMUMEQPEIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-1-methyl-3H-indol-2-one hydrochloride
• Synonyms: 3-amino-1-methylindolin-2-one hydrochloride; 3-Amino-1-methyl-1,3-dihydro-2H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD06799742
• PubChem SID: 160979175
• PubChem CID: 22312299

CALCULATED PROPERTIES

• Acid pKa: 14.418213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8511131
• LogD (pH = 7.4): -0.23892342
• Log P: 0.114075996
• Molar Refractivity: 45.6965 cm^3
• Polarizability: 17.83779 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl