N-(3-tert-butyl-1,2-oxazol-5-yl)-2-chloroacetamide

• ChemBase ID: 18828
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: c1c(onc1C(C)(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1onc(c1)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2O2/c1-9(2,3)6-4-8(14-12-6)11-7(13)5-10/h4H,5H2,1-3H3,(H,11,13)
• InChIKey: MLGBUUNDROWYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-tert-butyl-1,2-oxazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(3-tert-butyl-1,2-oxazol-5-yl)-2-chloroacetamide
• Synonyms: N-(3-tert-butylisoxazol-5-yl)-2-chloroacetamide; N-(3-tert-Butyl-isoxazol-5-yl)-2-chloro-acetamide

Database IDs

• MDL Number: MFCD06655789
• PubChem SID: 160982135
• PubChem CID: 4962364

CALCULATED PROPERTIES

• Acid pKa: 9.008013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1329122
• LogD (pH = 7.4): 2.1229966
• Log P: 2.133043
• Molar Refractivity: 54.6634 cm^3
• Polarizability: 20.406982 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.154

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%