3-amino-2-hydroxy-N-methoxy-N-methylbenzamide

• ChemBase ID: 796607
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(c(ccc1)N)O)C(=O)N(C)OC
• Canonical SMILES: CN(C(=O)c1cccc(c1O)N)OC
• InChI: InChI=1S/C9H12N2O3/c1-11(14-2)9(13)6-4-3-5-7(10)8(6)12/h3-5,12H,10H2,1-2H3
• InChIKey: YROZXZOUSSOHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 473731-43-0

CALCULATED PROPERTIES

• Acid pKa: 8.858113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9364289
• LogD (pH = 7.4): 0.9249624
• Log P: 0.9398499
• Molar Refractivity: 52.9613 cm^3
• Polarizability: 19.334934 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%