2-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acetic acid

• ChemBase ID: 249983
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: n1(c(cc(c1C)CC(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)Cc1cc(n(c1C)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C14H14ClNO2/c1-9-7-11(8-14(17)18)10(2)16(9)13-5-3-12(15)4-6-13/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: SJCRQMUYEQHNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acetic acid
• IUPAC Traditional name: clopirac
• Synonyms: [1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acetic acid

Database IDs

• CAS Number: 42779-82-8
• MDL Number: MFCD00866126
• PubChem SID: 164305893
• PubChem CID: 39299

CALCULATED PROPERTIES

• Acid pKa: 4.5158324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7135483
• LogD (pH = 7.4): -0.080707885
• Log P: 2.7397
• Molar Refractivity: 82.2222 cm^3
• Polarizability: 27.876492 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 4.083

Product Information

• Purity: 95%