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

• ChemBase ID: 276126
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(c1ccc(cc1)O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C9H11NO3/c11-6-5-10-9(13)7-1-3-8(12)4-2-7/h1-4,11-12H,5-6H2,(H,10,13)
• InChIKey: KSTDBMBMMLISJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 4-hydroxy-N-(2-hydroxyethyl)benzamide
• Synonyms: 4-hydroxy-N-(2-hydroxyethyl)benzamide

Database IDs

• MDL Number: MFCD01168915
• PubChem SID: 164332036
• PubChem CID: 156588

CALCULATED PROPERTIES

• Acid pKa: 8.476635
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.053439498
• LogD (pH = 7.4): 0.019169793
• Log P: 0.053894844
• Molar Refractivity: 48.3063 cm^3
• Polarizability: 18.102552 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.028

Product Information

• Purity: 95%