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

• ChemBase ID: 253785
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c12C(=O)NCc1cccc2N
• Canonical SMILES: O=C1NCc2c1c(N)ccc2
• InChI: InChI=1S/C8H8N2O/c9-6-3-1-2-5-4-10-8(11)7(5)6/h1-3H,4,9H2,(H,10,11)
• InChIKey: ZPJBSWJZELXZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 169044-98-8
• MDL Number: MFCD09396704
• PubChem SID: 164309695
• PubChem CID: 16228923

CALCULATED PROPERTIES

• Acid pKa: 14.439421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6193094
• LogD (pH = 7.4): 0.6198565
• Log P: 0.6198635
• Molar Refractivity: 43.2881 cm^3
• Polarizability: 15.414543 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.07

Product Information

• Purity: 95%; 98%