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

• ChemBase ID: 63193
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: Nc1ccc2c(c1)N(C(=O)C2)C
• Canonical SMILES: Nc1ccc2c(c1)N(C)C(=O)C2
• InChI: InChI=1S/C9H10N2O/c1-11-8-5-7(10)3-2-6(8)4-9(11)12/h2-3,5H,4,10H2,1H3
• InChIKey: ZCWBZPQIYOHKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-amino-1-methyl-3H-indol-2-one
• Synonyms: 6-Amino-1-methyl-indolin-2-one

Database IDs

• CAS Number: 813424-16-7
• MDL Number: MFCD17015857
• PubChem SID: 162028932
• PubChem CID: 52911261

CALCULATED PROPERTIES

• Acid pKa: 13.717948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09773708
• LogD (pH = 7.4): 0.10706978
• Log P: 0.1071903
• Molar Refractivity: 47.4012 cm^3
• Polarizability: 17.455444 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

• Purity: >95%