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

• ChemBase ID: 252704
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(noc(c1)C)NC(=O)CCCl
• Canonical SMILES: Cc1cc(no1)NC(=O)CCCl
• InChI: InChI=1S/C7H9ClN2O2/c1-5-4-6(10-12-5)9-7(11)2-3-8/h4H,2-3H2,1H3,(H,9,10,11)
• InChIKey: DOWJBOVWCLRCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03375042
• PubChem SID: 164308614
• PubChem CID: 3581927

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1438177
• Log P: 1.143877
• Molar Refractivity: 47.2788 cm^3
• Polarizability: 16.773663 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.2425995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.143876

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.806

Product Information

• Purity: 95%