2-chloro-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 239538
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1nocc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1nocc1)C
• InChI: InChI=1S/C11H11ClN2O2/c1-7-5-9(10(15)6-12)8(2)14(7)11-3-4-16-13-11/h3-5H,6H2,1-2H3
• InChIKey: AMUMCOAHTVMOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-(1-isoxazol-3-yl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone

Database IDs

• MDL Number: MFCD06655219
• PubChem SID: 164295448
• PubChem CID: 4868373

CALCULATED PROPERTIES

• Acid pKa: 15.303928
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6937966
• LogD (pH = 7.4): 1.6938
• Log P: 1.6938
• Molar Refractivity: 73.0213 cm^3
• Polarizability: 22.784212 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%