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

• ChemBase ID: 234408
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: n1(c2noc(c2)C)c(c(cc1C)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1noc(c1)C)C
• InChI: InChI=1S/C12H13ClN2O2/c1-7-4-10(11(16)6-13)9(3)15(7)12-5-8(2)17-14-12/h4-5H,6H2,1-3H3
• InChIKey: AQWWIOJBPOBUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270851
• PubChem SID: 164290318
• PubChem CID: 2103959

CALCULATED PROPERTIES

• Acid pKa: 15.303923
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7082611
• LogD (pH = 7.4): 1.7082995
• Log P: 1.7083
• Molar Refractivity: 78.171 cm^3
• Polarizability: 24.5367 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%