2H-1,3-benzodioxole-5-carboximidamide hydrochloride

• ChemBase ID: 797882
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: Cl.c12OCOc1cc(cc2)C(=N)N
• Canonical SMILES: NC(=N)c1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C8H8N2O2.ClH/c9-8(10)5-1-2-6-7(3-5)12-4-11-6;/h1-3H,4H2,(H3,9,10);1H
• InChIKey: YCQCHWGWPJUJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5-carboximidamide hydrochloride
• IUPAC Traditional name: 2H-1,3-benzodioxole-5-carboximidamide hydrochloride
• Synonyms: Benzo[1,3]dioxole-5-carboxamidine hydrochloride

Database IDs

• CAS Number: 80531-15-3; 4720-71-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8983667
• LogD (pH = 7.4): -1.8871949
• Log P: 0.51694775
• Molar Refractivity: 53.4974 cm^3
• Polarizability: 16.503643 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%