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

• ChemBase ID: 43585
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c12c(C(=O)NC1)cccc2N
• Canonical SMILES: O=C1NCc2c1cccc2N
• InChI: InChI=1S/C8H8N2O/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4,9H2,(H,10,11)
• InChIKey: GZRGLZWHIFBBLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 4-amino-2,3-dihydroisoindol-1-one
• Synonyms: 4-AMINOISOINDOLIN-1-ONE; 4-Amino-1-isoindolinone

Database IDs

• CAS Number: 366452-98-4
• MDL Number: MFCD08234883
• PubChem SID: 162048348
• PubChem CID: 9855513

CALCULATED PROPERTIES

• Acid pKa: 14.097633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.03046123
• LogD (pH = 7.4): -0.03014065
• Log P: -0.030136477
• Molar Refractivity: 43.2881 cm^3
• Polarizability: 15.413744 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%