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

• ChemBase ID: 63197
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C1(=O)C(C)(C)c2c(ccc(N)c2)N1C
• Canonical SMILES: Nc1ccc2c(c1)C(C)(C)C(=O)N2C
• InChI: InChI=1S/C11H14N2O/c1-11(2)8-6-7(12)4-5-9(8)13(3)10(11)14/h4-6H,12H2,1-3H3
• InChIKey: KJJOSNCOZFAVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-amino-1,3,3-trimethylindol-2-one
• Synonyms: 5-Amino-1,3,3-trimethyl-indolin-2-one

Database IDs

• CAS Number: 953048-71-0
• MDL Number: MFCD16994189
• PubChem SID: 162028936
• PubChem CID: 52911276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1971018
• LogD (pH = 7.4): 1.2060753
• Log P: 1.2061908
• Molar Refractivity: 56.4767 cm^3
• Polarizability: 21.135452 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%