7-amino-4-methyl-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 815625
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1(=O)NCc2c1c(ccc2C)N
• Canonical SMILES: O=C1NCc2c1c(N)ccc2C
• InChI: InChI=1S/C9H10N2O/c1-5-2-3-7(10)8-6(5)4-11-9(8)12/h2-3H,4,10H2,1H3,(H,11,12)
• InChIKey: OTJXVHFKSUDRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-methyl-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 7-amino-4-methyl-2,3-dihydroisoindol-1-one
• Synonyms: 7-amino-4-methylisoindolin-1-one

Database IDs

• CAS Number: 913391-45-4

CALCULATED PROPERTIES

• Acid pKa: 14.48713
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1318228
• LogD (pH = 7.4): 1.1332664
• Log P: 1.1332849
• Molar Refractivity: 48.3293 cm^3
• Polarizability: 17.17565 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%