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

• ChemBase ID: 231232
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)Cc1occc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)Cc1ccco1)C
• InChI: InChI=1S/C13H14ClNO2/c1-9-6-12(13(16)7-14)10(2)15(9)8-11-4-3-5-17-11/h3-6H,7-8H2,1-2H3
• InChIKey: FESSGZXDFUKCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02654980
• PubChem SID: 164287142
• PubChem CID: 1537038

CALCULATED PROPERTIES

• Acid pKa: 15.353742
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5556397
• LogD (pH = 7.4): 2.5556397
• Log P: 2.5556397
• Molar Refractivity: 68.1724 cm^3
• Polarizability: 25.371845 Å^3
• Polar Surface Area: 35.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%