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

• ChemBase ID: 18036
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(noc(c1)C)NC(=O)CCl
• Canonical SMILES: Cc1cc(no1)NC(=O)CCl
• InChI: InChI=1S/C6H7ClN2O2/c1-4-2-5(9-11-4)8-6(10)3-7/h2H,3H2,1H3,(H,8,9,10)
• InChIKey: DXJICGSIRAJIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59826-53-8
• MDL Number: MFCD03001122
• PubChem SID: 160981343
• PubChem CID: 566661

CALCULATED PROPERTIES

• Acid pKa: 11.05182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9068628
• LogD (pH = 7.4): 0.90677226
• Log P: 0.9068642
• Molar Refractivity: 42.5794 cm^3
• Polarizability: 14.967871 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Partition Coefficient: 0.822
• Hydrophobicity(logP): 0.827

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%