(Z)-4-bromo-N'-hydroxythiophene-2-carboximidamide

• ChemBase ID: 261762
• Molecular Formular: C5H5BrN2OS
• Molecular Mass: 221.075
• Monoisotopic Mass: 219.93059579
• SMILES: c1(/C(=N/O)/N)cc(cs1)Br
• Canonical SMILES: N/C(=N\O)/c1cc(cs1)Br
• InChI: InChI=1S/C5H5BrN2OS/c6-3-1-4(10-2-3)5(7)8-9/h1-2,9H,(H2,7,8)
• InChIKey: HOVHXDNCOSLMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-bromo-N'-hydroxythiophene-2-carboximidamide
• IUPAC Traditional name: (Z)-4-bromo-N'-hydroxythiophene-2-carboximidamide
• Synonyms: 4-bromo-N'-hydroxythiophene-2-carboximidamide

Database IDs

• MDL Number: MFCD11179480
• PubChem SID: 164317672
• PubChem CID: 43140215

CALCULATED PROPERTIES

• Acid pKa: 9.243916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5718659
• LogD (pH = 7.4): 1.566011
• Log P: 1.5721666
• Molar Refractivity: 43.5929 cm^3
• Polarizability: 16.464283 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
• Hydrophobicity(logP): 1.575

Product Information

• Purity: 95%