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

• ChemBase ID: 31836
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(cc(no1)C)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1onc(c1)C
• InChI: InChI=1S/C7H9ClN2O2/c1-4-3-6(12-10-4)9-7(11)5(2)8/h3,5H,1-2H3,(H,9,11)
• InChIKey: DMJOCQUVYRWOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691254
• PubChem SID: 160995143
• PubChem CID: 16227527

CALCULATED PROPERTIES

• Acid pKa: 8.9802885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9021275
• LogD (pH = 7.4): 0.89157104
• Log P: 0.9022708
• Molar Refractivity: 45.4549 cm^3
• Polarizability: 16.776085 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.356

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%