2,5-dihydroxy-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 58794
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(cc(c(cc1)O)C(=O)NCCO)O
• Canonical SMILES: OCCNC(=O)c1cc(O)ccc1O
• InChI: InChI=1S/C9H11NO4/c11-4-3-10-9(14)7-5-6(12)1-2-8(7)13/h1-2,5,11-13H,3-4H2,(H,10,14)
• InChIKey: YNCOLLPSNIHBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydroxy-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 2,5-dihydroxy-N-(2-hydroxyethyl)benzamide
• Synonyms: 2,5-Dihydroxy-N-(2-hydroxyethyl)benzamide

Database IDs

• MDL Number: MFCD00128117
• PubChem SID: 162063557
• PubChem CID: 112794

CALCULATED PROPERTIES

• Acid pKa: 8.579733
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.39997053
• LogD (pH = 7.4): 0.37269986
• Log P: 0.40032953
• Molar Refractivity: 50.2872 cm^3
• Polarizability: 18.76173 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false