2-(3-hydroxyphenoxy)propanamide

• ChemBase ID: 244202
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(C(Oc1cc(O)ccc1)C)N
• Canonical SMILES: NC(=O)C(Oc1cccc(c1)O)C
• InChI: InChI=1S/C9H11NO3/c1-6(9(10)12)13-8-4-2-3-7(11)5-8/h2-6,11H,1H3,(H2,10,12)
• InChIKey: XRQUGFQLEOLSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenoxy)propanamide
• IUPAC Traditional name: 2-(3-hydroxyphenoxy)propanamide
• Synonyms: 2-(3-hydroxyphenoxy)propanamide

Database IDs

• MDL Number: MFCD11103446
• PubChem SID: 164300112
• PubChem CID: 43143498

CALCULATED PROPERTIES

• Acid pKa: 9.467264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75176764
• LogD (pH = 7.4): 0.748133
• Log P: 0.7518142
• Molar Refractivity: 46.9028 cm^3
• Polarizability: 18.367191 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.378

Product Information

• Purity: 95%