3,4,5-trihydroxy-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 109684
• Molecular Formular: C9H11NO5
• Molecular Mass: 213.18734
• Monoisotopic Mass: 213.06372246
• SMILES: OCCNC(=O)c1cc(O)c(O)c(O)c1
• Canonical SMILES: OCCNC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C9H11NO5/c11-2-1-10-9(15)5-3-6(12)8(14)7(13)4-5/h3-4,11-14H,1-2H2,(H,10,15)
• InChIKey: PRNWTKPIVXQWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxy-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 3,4,5-trihydroxy-N-(2-hydroxyethyl)benzamide
• Synonyms: GALLIC ACID ETHANOLAMIDE; N-(β-HYDROXYETHYL)GALLAMIDE

Database IDs

• PubChem SID: 162106306
• PubChem CID: 3442933

CALCULATED PROPERTIES

• Acid pKa: 8.0264635
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.55451626
• LogD (pH = 7.4): -0.64462006
• Log P: -0.5532358
• Molar Refractivity: 52.2681 cm^3
• Polarizability: 19.436802 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213601

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05212193

MP Biomedicals Rare Chemical collection