(Z)-3-bromo-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 117709
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: C(=N\O)(/c1cc(Br)ccc1)\N
• Canonical SMILES: O/N=C(/c1cccc(c1)Br)\N
• InChI: InChI=1S/C7H7BrN2O/c8-6-3-1-2-5(4-6)7(9)10-11/h1-4,11H,(H2,9,10)
• InChIKey: NQFJSTMFTXNUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-3-bromo-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-3-bromo-N'-hydroxybenzene-1-carboximidamide; 3-bromo-N'-hydroxybenzenecarboximidamide
• Synonyms: 3-bromo-N'-hydroxybenzenecarboximidamide

Database IDs

• CAS Number: 173406-70-7
• MDL Number: MFCD05662835; MFCD05853051
• PubChem SID: 162098584
• PubChem CID: 9621544

CALCULATED PROPERTIES

• Acid pKa: 9.582977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5914828
• LogD (pH = 7.4): 1.6552607
• Log P: 1.6592852
• Molar Refractivity: 46.703 cm^3
• Polarizability: 17.588797 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Partition Coefficient: 2.3
• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%; 95+%