N-[(1E)-(dimethylamino)methylidene]-2-hydroxybenzamide

• ChemBase ID: 54080
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1ccc(c(c1)C(=O)/N=C/N(C)C)O
• Canonical SMILES: CN(/C=N/C(=O)c1ccccc1O)C
• InChI: InChI=1S/C10H12N2O2/c1-12(2)7-11-10(14)8-5-3-4-6-9(8)13/h3-7,13H,1-2H3/b11-7+
• InChIKey: HRSJTXQRPZEJRZ-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-(dimethylamino)methylidene]-2-hydroxybenzamide
• IUPAC Traditional name: N-[(1E)-(dimethylamino)methylidene]-2-hydroxybenzamide
• Synonyms: N-[1-Dimethylaminomethylidene]-2-hydroxybenzamide

Database IDs

• MDL Number: MFCD00114311
• PubChem SID: 162058843
• PubChem CID: 14970239

CALCULATED PROPERTIES

• Acid pKa: 7.7242093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2634755
• LogD (pH = 7.4): 1.1005878
• Log P: 1.2675407
• Molar Refractivity: 54.2412 cm^3
• Polarizability: 20.2146 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%