3-amino-2-hydroxy-N-(2-hydroxyethyl)-N-methylbenzamide

• ChemBase ID: 797128
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(c(c(ccc1)N)O)C(=O)N(C)CCO
• Canonical SMILES: CN(C(=O)c1cccc(c1O)N)CCO
• InChI: InChI=1S/C10H14N2O3/c1-12(5-6-13)10(15)7-3-2-4-8(11)9(7)14/h2-4,13-14H,5-6,11H2,1H3
• InChIKey: FPBUXVJWOCENMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 473731-22-5

CALCULATED PROPERTIES

• Acid pKa: 9.022329
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.094186544
• LogD (pH = 7.4): 0.088337265
• Log P: 0.09864496
• Molar Refractivity: 57.9034 cm^3
• Polarizability: 21.09643 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%