(E,Z)-1-N',4-N'-dihydroxynaphthalenea-1,4-dicarboximidamide

• ChemBase ID: 298859
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: c1ccc2c(c1)c(ccc2/C(=N/O)/N)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccc(c2c1cccc2)/C(=N/O)/N)/N
• InChI: InChI=1S/C12H12N4O2/c13-11(15-17)9-5-6-10(12(14)16-18)8-4-2-1-3-7(8)9/h1-6,17-18H,(H2,13,15)(H2,14,16)
• InChIKey: CACCWHXATZLGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E,Z)-1-N',4-N'-dihydroxynaphthalenea-1,4-dicarboximidamide
• IUPAC Traditional name: (E,Z)-1-N',4-N'-dihydroxynaphthalenea-1,4-dicarboximidamide
• Synonyms: Naphthalene-1,4-dicarboxamidoxime; 萘-1,4-二甲胺肟

Database IDs

• MDL Number: MFCD20265329
• PubChem SID: 180684390
• PubChem CID: 73995941

CALCULATED PROPERTIES

• Acid pKa: 9.058434
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6821413
• LogD (pH = 7.4): 0.78556633
• Log P: 0.79729605
• Molar Refractivity: 68.5526 cm^3
• Polarizability: 26.595278 Å^3
• Polar Surface Area: 117.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 97%