2-chloro-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide

• ChemBase ID: 271250
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1(c(onc1C)C)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C8H11ClN2O2/c1-5-7(6(2)13-11-5)4-10-8(12)3-9/h3-4H2,1-2H3,(H,10,12)
• InChIKey: ZRUXRCFTNFGGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD17977113
• PubChem SID: 164327160
• PubChem CID: 50987774

CALCULATED PROPERTIES

• Acid pKa: 12.114686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15063876
• LogD (pH = 7.4): 0.1506736
• Log P: 0.15068156
• Molar Refractivity: 49.9116 cm^3
• Polarizability: 18.522 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.02

Product Information

• Purity: 95%