3-hydroxy-N,4-dimethylbenzamide

• ChemBase ID: 815583
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(cc(c(cc1)C)O)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)11)9(12)10-2/h3-5,11H,1-2H3,(H,10,12)
• InChIKey: NCMZKJGEPZORTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N,4-dimethylbenzamide
• IUPAC Traditional name: 3-hydroxy-N,4-dimethylbenzamide
• Synonyms: 3-hydroxy-N,4-dimethylbenzamide

Database IDs

• CAS Number: 348165-50-4

CALCULATED PROPERTIES

• Acid pKa: 9.204905
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2573329
• LogD (pH = 7.4): 1.2507066
• Log P: 1.2574183
• Molar Refractivity: 47.0552 cm^3
• Polarizability: 17.37664 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%