2-chloro-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide

• ChemBase ID: 234646
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1c(onc1C(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1onc(c1)C(C)C
• InChI: InChI=1S/C8H11ClN2O2/c1-5(2)6-3-8(13-11-6)10-7(12)4-9/h3,5H,4H2,1-2H3,(H,10,12)
• InChIKey: BMDFCFKINGWUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-(3-isopropyl-1,2-oxazol-5-yl)acetamide
• Synonyms: 2-chloro-N-(3-isopropylisoxazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD06335751
• PubChem SID: 164290556
• PubChem CID: 2117532

CALCULATED PROPERTIES

• Acid pKa: 9.009698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5768973
• LogD (pH = 7.4): 1.5670207
• Log P: 1.5770288
• Molar Refractivity: 50.1624 cm^3
• Polarizability: 18.588621 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%