5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 68693
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: [nH]1c(c(c(c1C=O)C)C(=O)O)C
• Canonical SMILES: O=Cc1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
• InChIKey: YCIHQDVIAISDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid; 3,5-Dimethyl-2-formyl-1H-pyrrole-4-carboxylic acid 97%

Database IDs

• CAS Number: 253870-02-9
• MDL Number: MFCD06202342
• PubChem SID: 162034423
• PubChem CID: 11073792

CALCULATED PROPERTIES

• Acid pKa: 3.1576607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2607632
• LogD (pH = 7.4): -2.3963978
• Log P: 1.0561991
• Molar Refractivity: 44.7254 cm^3
• Polarizability: 15.869586 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 97%