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

• ChemBase ID: 815624
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: C1(=O)NC(c2c1cccc2N)O
• Canonical SMILES: OC1NC(=O)c2c1c(N)ccc2
• InChI: InChI=1S/C8H8N2O2/c9-5-3-1-2-4-6(5)8(12)10-7(4)11/h1-3,8,12H,9H2,(H,10,11)
• InChIKey: QDDKDZFQTDATET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 4-amino-3-hydroxy-2,3-dihydroisoindol-1-one
• Synonyms: 4-amino-3-hydroxyisoindolin-1-one

Database IDs

• CAS Number: 175533-31-0

CALCULATED PROPERTIES

• Acid pKa: 12.706437
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.39451033
• LogD (pH = 7.4): -0.39436445
• Log P: -0.39436042
• Molar Refractivity: 44.318 cm^3
• Polarizability: 16.0645 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%