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

• ChemBase ID: 248966
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: C1(=O)N(Cc2c1cccc2)N.Cl
• Canonical SMILES: O=C1N(N)Cc2c1cccc2.Cl
• InChI: InChI=1S/C8H8N2O.ClH/c9-10-5-6-3-1-2-4-7(6)8(10)11;/h1-4H,5,9H2;1H
• InChIKey: WVQAQTSNCMFWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304876
• PubChem CID: 68771355

CALCULATED PROPERTIES

• Acid pKa: 15.164797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49996546
• LogD (pH = 7.4): 0.5022841
• Log P: 0.5023138
• Molar Refractivity: 43.0718 cm^3
• Polarizability: 15.693103 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 0.497

Product Information

• Purity: 95%