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

• ChemBase ID: 41558
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: C(=N\O)(/c1sccc1)\N
• Canonical SMILES: O/N=C(/c1cccs1)\N
• InChI: InChI=1S/C5H6N2OS/c6-5(7-8)4-2-1-3-9-4/h1-3,8H,(H2,6,7)
• InChIKey: NKMNPRXPUZINOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxythiophene-2-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxythiophene-2-carboximidamide
• Synonyms: N'-Hydroxy-2-thiophenecarboximidamide; N-Hydroxy-2-thiophenecarboximidamide; Thiophene-2-carboxamidoxime; N'-hydroxythiophene-2-carboximidamide; 噻吩-2-甲胺肟

Database IDs

• CAS Number: 53370-51-7
• MDL Number: MFCD00173698
• PubChem SID: 162046321
• PubChem CID: 5706556

CALCULATED PROPERTIES

• Acid pKa: 10.246164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80282074
• LogD (pH = 7.4): 0.80279016
• Log P: 0.8034139
• Molar Refractivity: 35.9701 cm^3
• Polarizability: 13.428682 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 97 °C; 94-97°C
• Partition Coefficient: 0.75

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >95%; 95+%; 97%