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

• ChemBase ID: 259709
• Molecular Formular: C8H10BrNO2
• Molecular Mass: 232.0745
• Monoisotopic Mass: 230.98949057
• SMILES: n1(c(cc(c1)Br)C(=O)O)C(C)C
• Canonical SMILES: Brc1cn(c(c1)C(=O)O)C(C)C
• InChI: InChI=1S/C8H10BrNO2/c1-5(2)10-4-6(9)3-7(10)8(11)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: CULTUKQABHCDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(propan-2-yl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-1-isopropylpyrrole-2-carboxylic acid
• Synonyms: 4-bromo-1-(propan-2-yl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD18838620
• PubChem SID: 164315619
• PubChem CID: 53534938

CALCULATED PROPERTIES

• Acid pKa: 3.380104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2899386
• LogD (pH = 7.4): -1.0113335
• Log P: 2.3965256
• Molar Refractivity: 49.6374 cm^3
• Polarizability: 18.7739 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.867

Product Information

• Purity: 95%