3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid

• ChemBase ID: 60740
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C8H9NO4/c1-3-5(7(10)11)4(2)9-6(3)8(12)13/h9H,1-2H3,(H,10,11)(H,12,13)
• InChIKey: LGAFIBCWNKPENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid
• IUPAC Traditional name: 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid
• Synonyms: 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid

Database IDs

• CAS Number: 5434-29-7
• MDL Number: MFCD00826671
• PubChem SID: 162026481
• PubChem CID: 225903

CALCULATED PROPERTIES

• Acid pKa: 2.9812226
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3219323
• LogD (pH = 7.4): -5.828235
• Log P: 1.0012796
• Molar Refractivity: 45.3976 cm^3
• Polarizability: 16.387594 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.745

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%