1-(propan-2-yl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 259692
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: n1(c(C(=O)O)ccc1)C(C)C
• Canonical SMILES: OC(=O)c1cccn1C(C)C
• InChI: InChI=1S/C8H11NO2/c1-6(2)9-5-3-4-7(9)8(10)11/h3-6H,1-2H3,(H,10,11)
• InChIKey: UBNKBSYOGPUMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-isopropylpyrrole-2-carboxylic acid
• Synonyms: 1-(propan-2-yl)-1H-pyrrole-2-carboxylic acid; 1-isopropyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08704773
• PubChem SID: 164315602
• PubChem CID: 43477072

CALCULATED PROPERTIES

• Acid pKa: 3.399012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46074557
• LogD (pH = 7.4): -1.7753922
• Log P: 1.627773
• Molar Refractivity: 42.0146 cm^3
• Polarizability: 15.825813 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.964

Product Information

• Purity: 95%