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

• ChemBase ID: 75932
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1(C(=O)Cc2c1ccc(c2)N)C
• Canonical SMILES: Nc1ccc2c(c1)CC(=O)N2C
• InChI: InChI=1S/C9H10N2O/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5,10H2,1H3
• InChIKey: ZGLUKQQSWABKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-amino-1-methyl-3H-indol-2-one
• Synonyms: 5-amino-1-methyl-2-oxoindoline; 5-Amino-1-methyl-2-oxoindoline 97%; 5-amino-1-methyl-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 20870-91-1
• MDL Number: MFCD09702413
• PubChem SID: 162040850
• PubChem CID: 22692470

CALCULATED PROPERTIES

• Acid pKa: 13.7365465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09843885
• LogD (pH = 7.4): 0.10707881
• Log P: 0.1071903
• Molar Refractivity: 47.4012 cm^3
• Polarizability: 17.45439 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111.5°C
• Partition Coefficient: 0.539

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 90%; 95+%