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

• ChemBase ID: 247241
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: N1(C(=O)c2c(C1=O)cccc2N)C1CC1
• Canonical SMILES: Nc1cccc2c1C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C11H10N2O2/c12-8-3-1-2-7-9(8)11(15)13(10(7)14)6-4-5-6/h1-3,6H,4-5,12H2
• InChIKey: GOFGGQZPDQXLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-cyclopropyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-amino-2-cyclopropylisoindole-1,3-dione
• Synonyms: 4-amino-2-cyclopropyl-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD11168909
• PubChem SID: 164303151
• PubChem CID: 28773199

CALCULATED PROPERTIES

• Acid pKa: 19.151676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2036817
• LogD (pH = 7.4): 1.203737
• Log P: 1.2037377
• Molar Refractivity: 56.1231 cm^3
• Polarizability: 20.099709 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.291

Product Information

• Purity: 95%