(E)-N'-hydroxy-3,4-dimethylbenzene-1-carboximidamide; bis(methanedione)

• ChemBase ID: 298762
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: Cc1ccc(cc1C)/C(=N\O)/N.C(=O)=O.C(=O)=O
• Canonical SMILES: O/N=C(\c1ccc(c(c1)C)C)/N.O=C=O.O=C=O
• InChI: InChI=1S/C9H12N2O.2CO2/c1-6-3-4-8(5-7(6)2)9(10)11-12;2*2-1-3/h3-5,12H,1-2H3,(H2,10,11)
• InChIKey: LXAUETPJRBMCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-3,4-dimethylbenzene-1-carboximidamide; bis(methanedione)
• IUPAC Traditional name: (E)-N'-hydroxy-3,4-dimethylbenzene-1-carboximidamide; bis(carbon dioxide)
• Synonyms: 3,4-Diacetoxybenzamidoxime; 3,4-二乙酰氧基苄胺肟

Database IDs

• MDL Number: MFCD20265286
• PubChem SID: 180684293
• PubChem CID: 73995862

CALCULATED PROPERTIES

• Acid pKa: 10.444975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.647611
• LogD (pH = 7.4): 1.9121003
• Log P: 1.9173753
• Molar Refractivity: 49.1626 cm^3
• Polarizability: 18.235325 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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-P501A

Product Information

• Purity: 97%