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

• ChemBase ID: 231360
• Molecular Formular: C13H14ClNOS
• Molecular Mass: 267.77436
• Monoisotopic Mass: 267.04846275
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)Cc1sccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)Cc1cccs1)C
• InChI: InChI=1S/C13H14ClNOS/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: CPDDUFJLWYZATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03968062
• PubChem SID: 164287270
• PubChem CID: 3799795

CALCULATED PROPERTIES

• Acid pKa: 15.354615
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4082744
• LogD (pH = 7.4): 3.4082744
• Log P: 3.4082744
• Molar Refractivity: 72.6714 cm^3
• Polarizability: 27.148825 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.361

Product Information

• Purity: 95%