N'-hydroxy-2-(thiophen-2-yl)ethanimidamide

• ChemBase ID: 74262
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: s1cccc1C/C(=N/O)/N
• Canonical SMILES: O/N=C(/Cc1cccs1)\N
• InChI: InChI=1S/C6H8N2OS/c7-6(8-9)4-5-2-1-3-10-5/h1-3,9H,4H2,(H2,7,8)
• InChIKey: LHSWRTYGIVUVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-(thiophen-2-yl)ethanimidamide; (Z)-N'-hydroxy-2-(thiophen-2-yl)ethenimidamide
• IUPAC Traditional name: N'-hydroxy-2-(thiophen-2-yl)ethanimidamide; (Z)-N'-hydroxy-2-(thiophen-2-yl)ethenimidamide
• Synonyms: Thiophene-2-acetamidoxime 95+%; (1Z)-N'-hydroxy-2-(2-thienyl)ethanimidamide; N'-hydroxy-2-(thiophen-2-yl)ethanimidamide

Database IDs

• CAS Number: 59174-12-8
• MDL Number: MFCD01571357
• PubChem SID: 162039181
• PubChem CID: 9580387

CALCULATED PROPERTIES

• Acid pKa: 11.036867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6805238
• LogD (pH = 7.4): 0.78196543
• Log P: 0.7835793
• Molar Refractivity: 40.0215 cm^3
• Polarizability: 15.256396 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C; 79-82°C
• Partition Coefficient: 0.733
• Hydrophobicity(logP): 1.003

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%