2-amino-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride

• ChemBase ID: 63726
• Molecular Formular: C8H7ClN2O2
• Molecular Mass: 198.60638
• Monoisotopic Mass: 198.01960515
• SMILES: NN1C(=O)c2ccccc2C1=O.Cl
• Canonical SMILES: NN1C(=O)c2c(C1=O)cccc2.Cl
• InChI: InChI=1S/C8H6N2O2.ClH/c9-10-7(11)5-3-1-2-4-6(5)8(10)12;/h1-4H,9H2;1H
• InChIKey: KMPFXJGIHPMEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride
• IUPAC Traditional name: 2-aminoisoindole-1,3-dione hydrochloride
• Synonyms: 2-Aminoisoindoline-1,3-dione hydrochloride

Database IDs

• CAS Number: 1198286-64-4
• MDL Number: MFCD13191639
• PubChem SID: 162029465
• PubChem CID: 20213812

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39687458
• LogD (pH = 7.4): 0.39694643
• Log P: 0.39694735
• Molar Refractivity: 43.7989 cm^3
• Polarizability: 15.594562 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%