4-bromo-5-formyl-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 276118
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: n1(c(cc(c1C=O)Br)C(=O)O)C
• Canonical SMILES: O=Cc1c(Br)cc(n1C)C(=O)O
• InChI: InChI=1S/C7H6BrNO3/c1-9-5(7(11)12)2-4(8)6(9)3-10/h2-3H,1H3,(H,11,12)
• InChIKey: HGBXJHMKEDXJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-formyl-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-formyl-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-bromo-5-formyl-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08497132
• PubChem SID: 164332028
• PubChem CID: 9454255

CALCULATED PROPERTIES

• Acid pKa: 3.3511865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8785283
• LogD (pH = 7.4): -2.159099
• Log P: 1.2556461
• Molar Refractivity: 46.9315 cm^3
• Polarizability: 17.178452 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.635

Product Information

• Purity: 95%