6-amino-2-methyl-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 63072
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1(Cc2ccc(cc2C1=O)N)C
• Canonical SMILES: Nc1ccc2c(c1)C(=O)N(C2)C
• InChI: InChI=1S/C9H10N2O/c1-11-5-6-2-3-7(10)4-8(6)9(11)12/h2-4H,5,10H2,1H3
• InChIKey: CDYSDJOORITTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-methyl-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 6-amino-2-methyl-3H-isoindol-1-one
• Synonyms: 6-Amino-2,3-dihydro-2-methyl-1H-Isoindol-1-one

Database IDs

• CAS Number: 69189-26-0
• MDL Number: MFCD13178503
• PubChem SID: 162028811
• PubChem CID: 12496565

CALCULATED PROPERTIES

• Acid pKa: 15.570402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19176379
• LogD (pH = 7.4): 0.19351718
• Log P: 0.19353959
• Molar Refractivity: 48.1848 cm^3
• Polarizability: 17.25089 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%