(Z)-N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide

• ChemBase ID: 53843
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: c12c(OCO1)cc(cc2)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc2c(c1)OCO2)\N
• InChI: InChI=1S/C8H8N2O3/c9-8(10-11)5-1-2-6-7(3-5)13-4-12-6/h1-3,11H,4H2,(H2,9,10)
• InChIKey: GZXSHCHKXXMZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide; N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide; N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide
• Synonyms: Benzo[1,3]dioxole-5-carboxamidoxime; N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide

Database IDs

• CAS Number: 4720-72-3
• MDL Number: MFCD00119015
• PubChem SID: 162058606
• PubChem CID: 9583345

CALCULATED PROPERTIES

• Acid pKa: 9.159957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4090971
• LogD (pH = 7.4): 0.5036837
• Log P: 0.51376605
• Molar Refractivity: 44.8471 cm^3
• Polarizability: 17.235207 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.989

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%