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

• ChemBase ID: 251358
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: c1(c(n(c(c1)C)c1ncccc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccccn1)C
• InChI: InChI=1S/C13H13ClN2O/c1-9-7-11(12(17)8-14)10(2)16(9)13-5-3-4-6-15-13/h3-7H,8H2,1-2H3
• InChIKey: DGAMRZNHAPAAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687084
• PubChem SID: 164307268
• PubChem CID: 7064103

CALCULATED PROPERTIES

• Acid pKa: 15.305366
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8660889
• LogD (pH = 7.4): 1.8769596
• Log P: 1.8771
• Molar Refractivity: 79.4224 cm^3
• Polarizability: 25.830965 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.501

Product Information

• Purity: 95%