4-chloro-1-ethyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 259694
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1(n(cc(c1)Cl)CC)C(=O)O
• Canonical SMILES: CCn1cc(cc1C(=O)O)Cl
• InChI: InChI=1S/C7H8ClNO2/c1-2-9-4-5(8)3-6(9)7(10)11/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: QOQIVKRHJNMVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-ethylpyrrole-2-carboxylic acid
• Synonyms: 4-chloro-1-ethyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD17976954
• PubChem SID: 164315604
• PubChem CID: 50987961

CALCULATED PROPERTIES

• Acid pKa: 3.3767097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29458562
• LogD (pH = 7.4): -1.5934429
• Log P: 1.8152426
• Molar Refractivity: 42.4006 cm^3
• Polarizability: 15.944634 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.408

Product Information

• Purity: 95%