(Z)-N'-hydroxyfuran-2-carboximidamide

• ChemBase ID: 253443
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: C(=N\O)(/c1occc1)\N
• Canonical SMILES: O/N=C(/c1ccco1)\N
• InChI: InChI=1S/C5H6N2O2/c6-5(7-8)4-2-1-3-9-4/h1-3,8H,(H2,6,7)
• InChIKey: BYRPNZFONPLHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxyfuran-2-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxyfuran-2-carboximidamide
• Synonyms: N'-hydroxyfuran-2-carboximidamide; Furan-2-carboxamidoxime; N'-hydroxy-2-furancarboximidamide

Database IDs

• CAS Number: 261734-99-0
• MDL Number: MFCD10686636; MFCD07776496; MFCD01726088
• PubChem SID: 164309353
• PubChem CID: 5745289

CALCULATED PROPERTIES

• Acid pKa: 8.878718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.049412314
• LogD (pH = 7.4): -0.06334951
• Log P: -0.049220793
• Molar Refractivity: 31.4711 cm^3
• Polarizability: 11.654792 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%