(E)-N',2-dihydroxy-4,6-dimethylpyridine-3-carboximidamide

• ChemBase ID: 298955
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: Cc1cc(nc(c1/C(=N\O)/N)O)C
• Canonical SMILES: O/N=C(\c1c(C)cc(nc1O)C)/N
• InChI: InChI=1S/C8H11N3O2/c1-4-3-5(2)10-8(12)6(4)7(9)11-13/h3,13H,1-2H3,(H2,9,11)(H,10,12)
• InChIKey: SAEMXOONDDYPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N',2-dihydroxy-4,6-dimethylpyridine-3-carboximidamide
• IUPAC Traditional name: (E)-N',2-dihydroxy-4,6-dimethylpyridine-3-carboximidamide
• Synonyms: 2-Hydroxy-4,6-dimethylpyridine-3-carboxamidoxime; 2-羟基-4,6-二甲基吡啶-3-甲胺肟

Database IDs

• MDL Number: MFCD08166277
• PubChem SID: 180684486
• PubChem CID: 6285333

CALCULATED PROPERTIES

• Acid pKa: 10.180924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6062038
• LogD (pH = 7.4): 0.60780334
• Log P: 0.60854393
• Molar Refractivity: 48.8504 cm^3
• Polarizability: 17.993883 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%