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

• ChemBase ID: 234186
• Molecular Formular: C14H16ClNO2
• Molecular Mass: 265.73534
• Monoisotopic Mass: 265.08695644
• SMILES: c1(c(n(c(c1)C)Cc1occc1)C)C(=O)C(Cl)C
• Canonical SMILES: O=C(c1cc(n(c1C)Cc1ccco1)C)C(Cl)C
• InChI: InChI=1S/C14H16ClNO2/c1-9-7-13(14(17)10(2)15)11(3)16(9)8-12-5-4-6-18-12/h4-7,10H,8H2,1-3H3
• InChIKey: TXCCTMSFNZSVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263812
• PubChem SID: 164290096
• PubChem CID: 3323297

CALCULATED PROPERTIES

• Acid pKa: 15.732364
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.124404
• LogD (pH = 7.4): 3.124404
• Log P: 3.124404
• Molar Refractivity: 72.6663 cm^3
• Polarizability: 27.206373 Å^3
• Polar Surface Area: 35.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.42

Product Information

• Purity: 95%