(Z)-2-[(4-chlorophenyl)sulfanyl]-N'-hydroxypyridine-3-carboximidamide

• ChemBase ID: 41217
• Molecular Formular: C12H10ClN3OS
• Molecular Mass: 279.7453
• Monoisotopic Mass: 279.02331064
• SMILES: c1(c(/C(=N/O)/N)cccn1)Sc1ccc(Cl)cc1
• Canonical SMILES: O/N=C(/c1cccnc1Sc1ccc(cc1)Cl)\N
• InChI: InChI=1S/C12H10ClN3OS/c13-8-3-5-9(6-4-8)18-12-10(11(14)16-17)2-1-7-15-12/h1-7,17H,(H2,14,16)
• InChIKey: IQHQZPHPAOPOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-[(4-chlorophenyl)sulfanyl]-N'-hydroxypyridine-3-carboximidamide
• IUPAC Traditional name: (Z)-2-[(4-chlorophenyl)sulfanyl]-N'-hydroxypyridine-3-carboximidamide
• Synonyms: 2-[(4-Chlorophenyl)sulfanyl]-N'-hydroxy-3-pyridinecarboximidamide

Database IDs

• MDL Number: MFCD05021868
• PubChem SID: 162045980
• PubChem CID: 9581600

CALCULATED PROPERTIES

• Acid pKa: 10.083237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0589502
• LogD (pH = 7.4): 3.0592
• Log P: 3.0601118
• Molar Refractivity: 74.7257 cm^3
• Polarizability: 28.333641 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%