(Z)-5-bromo-N'-hydroxy-2-methoxybenzene-1-carboximidamide

• ChemBase ID: 117710
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: c1(/C(=N/O)/N)c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1/C(=N/O)/N)Br
• InChI: InChI=1S/C8H9BrN2O2/c1-13-7-3-2-5(9)4-6(7)8(10)11-12/h2-4,12H,1H3,(H2,10,11)
• InChIKey: MNBJKPWKKFURMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-5-bromo-N'-hydroxy-2-methoxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-5-bromo-N'-hydroxy-2-methoxybenzene-1-carboximidamide
• Synonyms: 5-bromo-N'-hydroxy-2-methoxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD11103080
• PubChem SID: 162102760
• PubChem CID: 43141137

CALCULATED PROPERTIES

• Acid pKa: 8.7772665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.496776
• LogD (pH = 7.4): 1.4836833
• Log P: 1.501614
• Molar Refractivity: 53.1662 cm^3
• Polarizability: 20.154476 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.254

Product Information

• Purity: 95+%