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

• ChemBase ID: 286942
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: O=C1Nc2c(ccc(N)c2)C1(C)C
• Canonical SMILES: Nc1ccc2c(c1)NC(=O)C2(C)C
• InChI: InChI=1S/C10H12N2O/c1-10(2)7-4-3-6(11)5-8(7)12-9(10)13/h3-5H,11H2,1-2H3,(H,12,13)
• InChIKey: IWARVYFPBLDOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100510-65-4
• MDL Number: MFCD11053509
• PubChem SID: 180672473
• PubChem CID: 13589229

CALCULATED PROPERTIES

• Acid pKa: 13.209484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3316468
• LogD (pH = 7.4): 1.3419907
• Log P: 1.3421248
• Molar Refractivity: 53.3608 cm^3
• Polarizability: 19.295782 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%