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

• ChemBase ID: 274846
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1(=O)Nc2c(C1C)cc(N)cc2
• Canonical SMILES: O=C1Nc2c(C1C)cc(cc2)N
• InChI: InChI=1S/C9H10N2O/c1-5-7-4-6(10)2-3-8(7)11-9(5)12/h2-5H,10H2,1H3,(H,11,12)
• InChIKey: FBGWTLQPDLOENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-amino-3-methyl-1,3-dihydroindol-2-one
• Synonyms: 5-amino-3-methyl-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD01754155
• PubChem SID: 164330756
• PubChem CID: 3074542

CALCULATED PROPERTIES

• Acid pKa: 13.938139
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7764885
• LogD (pH = 7.4): 0.7859879
• Log P: 0.7861105
• Molar Refractivity: 48.8598 cm^3
• Polarizability: 17.454752 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0010

Product Information

• Purity: 95%