3-(3-chlorophenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid

• ChemBase ID: 40671
• Molecular Formular: C15H16ClNO2
• Molecular Mass: 277.74604
• Monoisotopic Mass: 277.08695644
• SMILES: n1(C(CC(=O)O)c2cc(Cl)ccc2)c(ccc1C)C
• Canonical SMILES: OC(=O)CC(n1c(C)ccc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C15H16ClNO2/c1-10-6-7-11(2)17(10)14(9-15(18)19)12-4-3-5-13(16)8-12/h3-8,14H,9H2,1-2H3,(H,18,19)
• InChIKey: GIGKIGWKZMEQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-chlorophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid
• Synonyms: 3-(3-chlorophenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid; 3-(3-Chlorophenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl) propanoic acid; 3-(3-Chlorophenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid 95%

Database IDs

• MDL Number: MFCD04124841
• PubChem SID: 162045434
• PubChem CID: 2763583

CALCULATED PROPERTIES

• Acid pKa: 4.4826326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7233336
• LogD (pH = 7.4): 0.95623773
• Log P: 3.7792096
• Molar Refractivity: 75.8845 cm^3
• Polarizability: 29.056433 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%