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

• ChemBase ID: 72113
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(noc(c1)C)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1noc(c1)C
• InChI: InChI=1S/C7H9ClN2O2/c1-4-3-6(10-12-4)9-7(11)5(2)8/h3,5H,1-2H3,(H,9,10,11)
• InChIKey: AMPCKEHGPBNMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05273628
• PubChem SID: 162037288
• PubChem CID: 4213525

CALCULATED PROPERTIES

• Acid pKa: 11.012861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.475627
• LogD (pH = 7.4): 1.4755279
• Log P: 1.4756285
• Molar Refractivity: 47.0733 cm^3
• Polarizability: 16.776976 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.356

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%