1-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-chloroethan-1-one

• ChemBase ID: 232878
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)Cc1ccccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)Cc1ccccc1)C
• InChI: InChI=1S/C15H16ClNO/c1-11-8-14(15(18)9-16)12(2)17(11)10-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3
• InChIKey: OXABFSIGNVGMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone
• Synonyms: 1-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-chloroethanone

Database IDs

• MDL Number: MFCD04629634
• PubChem SID: 164288788
• PubChem CID: 2443203

CALCULATED PROPERTIES

• Acid pKa: 15.355185
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.495393
• LogD (pH = 7.4): 3.495393
• Log P: 3.495393
• Molar Refractivity: 75.7815 cm^3
• Polarizability: 28.472416 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 3.715

Product Information

• Purity: 95%