4-(4-butylphenyl)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 300166
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: C(CCC)c1ccc(cc1)c1ccc(cc1)/C(=N/O)/N
• Canonical SMILES: CCCCc1ccc(cc1)c1ccc(cc1)/C(=N/O)/N
• InChI: InChI=1S/C17H20N2O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19-20/h5-12,20H,2-4H2,1H3,(H2,18,19)
• InChIKey: CJMFLZICXYZCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butylphenyl)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 4-(4-butylphenyl)-N'-hydroxybenzenecarboximidamide
• Synonyms: 4'-n-Butylbiphenyl-4-carboxamidoxime

Database IDs

• MDL Number: MFCD22988966

CALCULATED PROPERTIES

• Acid pKa: 10.153362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.261067
• LogD (pH = 7.4): 4.3821774
• Log P: 4.3848853
• Molar Refractivity: 83.0606 cm^3
• Polarizability: 33.02013 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 5
• 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%