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

• ChemBase ID: 796451
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(c(ccc1)N)O)C(=O)NCCO
• Canonical SMILES: Nc1cccc(c1O)C(=O)NCCO
• InChI: InChI=1S/C9H12N2O3/c10-7-3-1-2-6(8(7)13)9(14)11-4-5-12/h1-3,12-13H,4-5,10H2,(H,11,14)
• InChIKey: VOSFUGQVFHPXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 473731-23-6

CALCULATED PROPERTIES

• Acid pKa: 9.037017
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.12926862
• LogD (pH = 7.4): -0.13499573
• Log P: -0.12503111
• Molar Refractivity: 53.0067 cm^3
• Polarizability: 19.2682 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%