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

• ChemBase ID: 63280
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1cc(cc2c1C(=O)N(C2)C)N
• Canonical SMILES: Nc1ccc2c(c1)CN(C2=O)C
• InChI: InChI=1S/C9H10N2O/c1-11-5-6-4-7(10)2-3-8(6)9(11)12/h2-4H,5,10H2,1H3
• InChIKey: VNYNRNAJJGDULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1190380-38-1
• MDL Number: MFCD17214360
• PubChem SID: 162029019
• PubChem CID: 52911247

CALCULATED PROPERTIES

• Acid pKa: 15.597663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19143888
• LogD (pH = 7.4): 0.19351308
• Log P: 0.19353959
• Molar Refractivity: 48.1848 cm^3
• Polarizability: 17.250086 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%