2-(1,2-benzoxazol-3-yl)acetamide

• ChemBase ID: 270251
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c(CC(=O)N)c2c(o1)cccc2
• Canonical SMILES: NC(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C9H8N2O2/c10-9(12)5-7-6-3-1-2-4-8(6)13-11-7/h1-4H,5H2,(H2,10,12)
• InChIKey: WAOWHBKLGGZHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)acetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)acetamide
• Synonyms: 2-(1,2-benzoxazol-3-yl)acetamide

Database IDs

• MDL Number: MFCD11643539
• PubChem SID: 164326161
• PubChem CID: 323639

CALCULATED PROPERTIES

• Acid pKa: 15.646803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.57332504
• LogD (pH = 7.4): 0.5733251
• Log P: 0.5733251
• Molar Refractivity: 46.5855 cm^3
• Polarizability: 18.7199 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): -0.183

Product Information

• Purity: 95%