4-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 14372
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c12c(C(=O)N(C1=O)C)cccc2N
• Canonical SMILES: Nc1cccc2c1C(=O)N(C2=O)C
• InChI: InChI=1S/C9H8N2O2/c1-11-8(12)5-3-2-4-6(10)7(5)9(11)13/h2-4H,10H2,1H3
• InChIKey: MQJSMQLGNZNTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-amino-2-methylisoindole-1,3-dione
• Synonyms: 4-Amino-2-methyl-isoindole-1,3-dione; 4-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• CAS Number: 2257-85-4
• MDL Number: MFCD02232595
• PubChem SID: 160977679
• PubChem CID: 600596

CALCULATED PROPERTIES

• Acid pKa: 19.166267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73811954
• LogD (pH = 7.4): 0.7381725
• Log P: 0.7381731
• Molar Refractivity: 48.9119 cm^3
• Polarizability: 17.154062 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.797

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%