2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 255382
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C12H12N2O2/c1-8-6-11(12(15)16)9(2)14(8)10-4-3-5-13-7-10/h3-7H,1-2H3,(H,15,16)
• InChIKey: PMSMVKOSDJTWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1-(pyridin-3-yl)pyrrole-3-carboxylic acid
• Synonyms: 2,5-dimethyl-1-pyridin-3-yl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09729672
• PubChem SID: 164311292
• PubChem CID: 16782965

CALCULATED PROPERTIES

• Acid pKa: 3.3081973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9116968
• LogD (pH = 7.4): -2.412935
• Log P: -0.49328107
• Molar Refractivity: 71.2091 cm^3
• Polarizability: 23.267944 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%