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

• ChemBase ID: 275292
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(c1cc(O)ccc1)NCCO
• Canonical SMILES: OCCNC(=O)c1cccc(c1)O
• InChI: InChI=1S/C9H11NO3/c11-5-4-10-9(13)7-2-1-3-8(12)6-7/h1-3,6,11-12H,4-5H2,(H,10,13)
• InChIKey: FUUOJLKDTDVFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01168914
• PubChem SID: 164331202
• PubChem CID: 13022851

CALCULATED PROPERTIES

• Acid pKa: 8.824982
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.053690594
• LogD (pH = 7.4): 0.03797657
• Log P: 0.053894844
• Molar Refractivity: 48.3063 cm^3
• Polarizability: 18.103159 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.028

Product Information

• Purity: 95%