3-amino-2-hydroxy-N-methylbenzamide

• ChemBase ID: 797203
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(c(ccc1)N)O)C(=O)NC
• Canonical SMILES: CNC(=O)c1cccc(c1O)N
• InChI: InChI=1S/C8H10N2O2/c1-10-8(12)5-3-2-4-6(9)7(5)11/h2-4,11H,9H2,1H3,(H,10,12)
• InChIKey: IEABMNXBYJWGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-hydroxy-N-methylbenzamide
• IUPAC Traditional name: 3-amino-2-hydroxy-N-methylbenzamide
• Synonyms: 3-AMino-2-hydroxy-N-MethylbenzaMide

Database IDs

• CAS Number: 194413-46-2

CALCULATED PROPERTIES

• Acid pKa: 9.041359
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.56073344
• LogD (pH = 7.4): 0.55520064
• Log P: 0.5650709
• Molar Refractivity: 46.7144 cm^3
• Polarizability: 16.774622 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%