3-amino-1H-isoindol-1-one

• ChemBase ID: 259305
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: N1=C(c2c(C1=O)cccc2)N
• Canonical SMILES: O=C1N=C(c2c1cccc2)N
• InChI: InChI=1S/C8H6N2O/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H,(H2,9,10,11)
• InChIKey: MMBYJYAFFGKUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-isoindol-1-one
• IUPAC Traditional name: 3-aminoisoindol-1-one
• Synonyms: 3-amino-1H-isoindol-1-one

Database IDs

• MDL Number: MFCD00005885
• PubChem SID: 164315215
• PubChem CID: 84381

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31100112
• LogD (pH = 7.4): 0.31114605
• Log P: 0.3111479
• Molar Refractivity: 41.294 cm^3
• Polarizability: 15.179109 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.155

Product Information

• Purity: 95%