3-methyl-1H-pyrrole-2,4-dicarboxylic acid

• ChemBase ID: 289752
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: O=C(c1c(C)c(C(=O)O)c[nH]1)O
• Canonical SMILES: OC(=O)c1[nH]cc(c1C)C(=O)O
• InChI: InChI=1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)
• InChIKey: DVIKMLHVAWYDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrrole-2,4-dicarboxylic acid
• IUPAC Traditional name: 3-methyl-1H-pyrrole-2,4-dicarboxylic acid
• Synonyms: 3-Methyl-1H-pyrrole-2,4-dicarboxylic acid

Database IDs

• CAS Number: 3780-41-4
• PubChem SID: 180675283
• PubChem CID: 443861

CALCULATED PROPERTIES

• Acid pKa: 3.0808198
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3794699
• LogD (pH = 7.4): -6.0003743
• Log P: 0.80171824
• Molar Refractivity: 40.2479 cm^3
• Polarizability: 14.6493025 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%