(E)-2-(dimethylamino)-N'-hydroxypyridine-4-carboximidamide

• ChemBase ID: 274287
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: c1(cc(/C(=N\O)/N)ccn1)N(C)C
• Canonical SMILES: O/N=C(\c1ccnc(c1)N(C)C)/N
• InChI: InChI=1S/C8H12N4O/c1-12(2)7-5-6(3-4-10-7)8(9)11-13/h3-5,13H,1-2H3,(H2,9,11)
• InChIKey: LJMUGRFUJLXJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-(dimethylamino)-N'-hydroxypyridine-4-carboximidamide
• IUPAC Traditional name: (E)-2-(dimethylamino)-N'-hydroxypyridine-4-carboximidamide
• Synonyms: 2-(dimethylamino)-N'-hydroxypyridine-4-carboximidamide

Database IDs

• MDL Number: MFCD09929126
• PubChem SID: 164330197
• PubChem CID: 54593113

CALCULATED PROPERTIES

• Acid pKa: 11.795806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33313096
• LogD (pH = 7.4): 0.3747854
• Log P: 0.37536153
• Molar Refractivity: 51.6654 cm^3
• Polarizability: 18.649996 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.891

Product Information

• Purity: 95%