2-chloro-N-(2-hydroxy-1,3-benzoxazol-6-yl)acetamide

• ChemBase ID: 15194
• Molecular Formular: C9H7ClN2O3
• Molecular Mass: 226.61648
• Monoisotopic Mass: 226.01451977
• SMILES: c12c(cc(cc2)NC(=O)CCl)oc(n1)O
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)oc(n2)O
• InChI: InChI=1S/C9H7ClN2O3/c10-4-8(13)11-5-1-2-6-7(3-5)15-9(14)12-6/h1-3H,4H2,(H,11,13)(H,12,14)
• InChIKey: WYOTUEQVJGEQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-hydroxy-1,3-benzoxazol-6-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-hydroxy-1,3-benzoxazol-6-yl)acetamide
• Synonyms: 2-Chloro-N-(2-hydroxy-benzooxazol-6-yl)-acetamide

Database IDs

• MDL Number: MFCD06011062
• PubChem SID: 160978501
• PubChem CID: 1132892

CALCULATED PROPERTIES

• Acid pKa: 7.0561814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4639726
• LogD (pH = 7.4): 0.9904957
• Log P: 1.4756043
• Molar Refractivity: 53.7935 cm^3
• Polarizability: 21.213858 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false