(E)-3-bromo-5-ethoxy-N',4-dihydroxybenzene-1-carboximidamide

• ChemBase ID: 255890
• Molecular Formular: C9H11BrN2O3
• Molecular Mass: 275.09924
• Monoisotopic Mass: 273.99530422
• SMILES: c1(c(cc(/C(=N\O)/N)cc1OCC)Br)O
• Canonical SMILES: CCOc1cc(cc(c1O)Br)/C(=N\O)/N
• InChI: InChI=1S/C9H11BrN2O3/c1-2-15-7-4-5(9(11)12-14)3-6(10)8(7)13/h3-4,13-14H,2H2,1H3,(H2,11,12)
• InChIKey: LZBCWYUQVTUPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-3-bromo-5-ethoxy-N',4-dihydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-3-bromo-5-ethoxy-N',4-dihydroxybenzene-1-carboximidamide
• Synonyms: 3-bromo-5-ethoxy-N',4-dihydroxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD09044405
• PubChem SID: 164311800
• PubChem CID: 16772097

CALCULATED PROPERTIES

• Acid pKa: 8.304767
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4820013
• LogD (pH = 7.4): 1.5029479
• Log P: 1.5548565
• Molar Refractivity: 59.8957 cm^3
• Polarizability: 22.661022 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.453

Product Information

• Purity: 95%