4-bromo-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 40200
• Molecular Formular: C6H6BrNO2
• Molecular Mass: 204.02134
• Monoisotopic Mass: 202.95819044
• SMILES: c1(n(cc(c1)Br)C)C(=O)O
• Canonical SMILES: Cn1cc(cc1C(=O)O)Br
• InChI: InChI=1S/C6H6BrNO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: NSZDZQRYBIAVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-Bromo-1-methyl-1H-pyrrole-2-carboxylic acid; 4-Bromo-2-carboxy-1-methyl-1H-pyrrole

Database IDs

• CAS Number: 875160-43-3
• MDL Number: MFCD07838483
• PubChem SID: 162044963
• PubChem CID: 8893259

CALCULATED PROPERTIES

• Acid pKa: 3.3842642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47947088
• LogD (pH = 7.4): -1.7836968
• Log P: 1.6231426
• Molar Refractivity: 40.47 cm^3
• Polarizability: 15.193753 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C; 136 - 138 °C; 136-138°C
• Hydrophobicity(logP): 2.029

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%