(E)-N'-hydroxyphenanthrene-9-carboximidamide

• ChemBase ID: 300012
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: c1ccc2c(c1)cc(c1c2cccc1)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1cc2ccccc2c2c1cccc2)/N
• InChI: InChI=1S/C15H12N2O/c16-15(17-18)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,18H,(H2,16,17)
• InChIKey: ZDHLPYXRSPWJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxyphenanthrene-9-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxyphenanthrene-9-carboximidamide
• Synonyms: Phenanthrene-9-carboxamidoxime

Database IDs

• MDL Number: MFCD07776370

CALCULATED PROPERTIES

• Acid pKa: 9.906813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8020685
• LogD (pH = 7.4): 2.867103
• Log P: 2.869486
• Molar Refractivity: 71.9806 cm^3
• Polarizability: 29.876276 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-P501

Product Information

• Purity: 97%