4-chloro-2-[1-(propan-2-yl)-1H-pyrrole-2-amido]benzoic acid

• ChemBase ID: 272296
• Molecular Formular: C15H15ClN2O3
• Molecular Mass: 306.7442
• Monoisotopic Mass: 306.07712003
• SMILES: c1(n(ccc1)C(C)C)C(=O)Nc1c(C(=O)O)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1cccn1C(C)C)C(=O)O
• InChI: InChI=1S/C15H15ClN2O3/c1-9(2)18-7-3-4-13(18)14(19)17-12-8-10(16)5-6-11(12)15(20)21/h3-9H,1-2H3,(H,17,19)(H,20,21)
• InChIKey: UXQIZHLVVGMBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[1-(propan-2-yl)-1H-pyrrole-2-amido]benzoic acid
• IUPAC Traditional name: 4-chloro-2-(1-isopropylpyrrole-2-amido)benzoic acid
• Synonyms: 4-chloro-2-[1-(propan-2-yl)-1H-pyrrole-2-amido]benzoic acid

Database IDs

• MDL Number: MFCD13748324
• PubChem SID: 164328206
• PubChem CID: 43639144

CALCULATED PROPERTIES

• Acid pKa: 3.546297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0265791
• LogD (pH = 7.4): 0.6126545
• Log P: 3.9737024
• Molar Refractivity: 82.3529 cm^3
• Polarizability: 30.344404 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 4.49

Product Information

• Purity: 95%