(Z)-N'-hydroxythiophene-3-carboximidamide

• ChemBase ID: 54336
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: C(=N\O)(\N)/c1cscc1
• Canonical SMILES: O/N=C(/c1cscc1)\N
• InChI: InChI=1S/C5H6N2OS/c6-5(7-8)4-1-2-9-3-4/h1-3,8H,(H2,6,7)
• InChIKey: KLQUDAATMCQZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxythiophene-3-carboximidamide; N'-hydroxythiophene-3-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxythiophene-3-carboximidamide; N'-hydroxythiophene-3-carboximidamide
• Synonyms: Thiophene-3-carboxamidoxime; Thiophene-3-amidoxime; N'-hydroxythiophene-3-carboximidamide

Database IDs

• CAS Number: 58905-71-8
• MDL Number: MFCD01313358
• PubChem SID: 162059099
• PubChem CID: 9580388

CALCULATED PROPERTIES

• Acid pKa: 11.23834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6628661
• LogD (pH = 7.4): 0.67080796
• Log P: 0.6709745
• Molar Refractivity: 36.186 cm^3
• Polarizability: 13.423409 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C; 79-81°C
• Partition Coefficient: 0.026
• Hydrophobicity(logP): 0.67

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%