5-bromo-N'-hydroxythiophene-2-carboximidamide

• ChemBase ID: 274645
• Molecular Formular: C5H5BrN2OS
• Molecular Mass: 221.075
• Monoisotopic Mass: 219.93059579
• SMILES: c1(sc(cc1)Br)/C(=N/O)/N
• Canonical SMILES: N/C(=N\O)/c1ccc(s1)Br
• InChI: InChI=1S/C5H5BrN2OS/c6-4-2-1-3(10-4)5(7)8-9/h1-2,9H,(H2,7,8)
• InChIKey: HCORWIKGUAIWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N'-hydroxythiophene-2-carboximidamide
• IUPAC Traditional name: 5-bromo-N'-hydroxythiophene-2-carboximidamide
• Synonyms: 5-bromo-N'-hydroxythiophene-2-carboximidamide

Database IDs

• MDL Number: MFCD11179479
• PubChem SID: 164330555
• PubChem CID: 43140211

CALCULATED PROPERTIES

• Acid pKa: 9.149828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7378919
• LogD (pH = 7.4): 1.7305328
• Log P: 1.7381625
• Molar Refractivity: 42.7528 cm^3
• Polarizability: 16.494612 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.575

Product Information

• Purity: 95%