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

• ChemBase ID: 275315
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(NCC(O)C)c1cc(O)ccc1
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)O)O
• InChI: InChI=1S/C10H13NO3/c1-7(12)6-11-10(14)8-3-2-4-9(13)5-8/h2-5,7,12-13H,6H2,1H3,(H,11,14)
• InChIKey: YTESVMSPZJQAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12178555
• PubChem SID: 164331225
• PubChem CID: 13022852

CALCULATED PROPERTIES

• Acid pKa: 8.82493
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.47026548
• LogD (pH = 7.4): 0.45454973
• Log P: 0.47046986
• Molar Refractivity: 52.7251 cm^3
• Polarizability: 19.934402 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.281

Product Information

• Purity: 95%