2-chloro-N-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase ID: 82311
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: n1c(cc(o1)NC(=O)CCl)C
• Canonical SMILES: Cc1cc(on1)NC(=O)CCl
• InChI: InChI=1S/C6H7ClN2O2/c1-4-2-6(11-9-4)8-5(10)3-7/h2H,3H2,1H3,(H,8,10)
• InChIKey: XXWIBXGRFWHVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-methyl-1,2-oxazol-5-yl)acetamide
• Synonyms: N1-(3-methyl-5-isoxazolyl)-2-chloroacetamide; 2-chloro-N-(3-methylisoxazol-5-yl)acetamide

Database IDs

• CAS Number: 69000-39-1
• MDL Number: MFCD00728607
• PubChem SID: 162069430
• PubChem CID: 2778360

CALCULATED PROPERTIES

• Acid pKa: 9.013066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33337313
• LogD (pH = 7.4): 0.32357487
• Log P: 0.33350658
• Molar Refractivity: 40.961 cm^3
• Polarizability: 14.966998 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.827

Product Information

• Purity: 95%