(Z)-2-chloro-N'-hydroxy-6-(propan-2-yl)pyridine-3-carboximidamide

• ChemBase ID: 50747
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: c1(c(nc(cc1)C(C)C)Cl)/C(=N/O)/N
• Canonical SMILES: CC(c1ccc(c(n1)Cl)/C(=N/O)/N)C
• InChI: InChI=1S/C9H12ClN3O/c1-5(2)7-4-3-6(8(10)12-7)9(11)13-14/h3-5,14H,1-2H3,(H2,11,13)
• InChIKey: URCXQPIMGQBIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-chloro-N'-hydroxy-6-(propan-2-yl)pyridine-3-carboximidamide
• IUPAC Traditional name: (Z)-2-chloro-N'-hydroxy-6-isopropylpyridine-3-carboximidamide
• Synonyms: 2-Chloro-N'-hydroxy-6-isopropyl-3-pyridinecarboximidamide

Database IDs

• MDL Number: MFCD14581651
• PubChem SID: 162055510
• PubChem CID: 45588429

CALCULATED PROPERTIES

• Acid pKa: 10.292843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8707061
• LogD (pH = 7.4): 1.8714044
• Log P: 1.8719742
• Molar Refractivity: 56.5823 cm^3
• Polarizability: 21.23868 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 153 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%