2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethanimidamide hydrochloride

• ChemBase ID: 241697
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=N)N.Cl
• Canonical SMILES: NC(=N)CN1C(=O)c2c(C1=O)cccc2.Cl
• InChI: InChI=1S/C10H9N3O2.ClH/c11-8(12)5-13-9(14)6-3-1-2-4-7(6)10(13)15;/h1-4H,5H2,(H3,11,12);1H
• InChIKey: ICAYKUWBYPDXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)ethanimidamide hydrochloride
• Synonyms: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD22578475
• PubChem SID: 164297607
• PubChem CID: 20086628

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7571466
• LogD (pH = 7.4): -2.7309644
• Log P: -0.34203202
• Molar Refractivity: 64.7124 cm^3
• Polarizability: 19.726376 Å^3
• Polar Surface Area: 87.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.075

Product Information

• Purity: 95%