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

• ChemBase ID: 255386
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(n(c(c1)C)Cc1ncccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)Cc1ccccn1)C
• InChI: InChI=1S/C13H14N2O2/c1-9-7-12(13(16)17)10(2)15(9)8-11-5-3-4-6-14-11/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: JUKMTKLRGDLEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09733560
• PubChem SID: 164311296
• PubChem CID: 16786807

CALCULATED PROPERTIES

• Acid pKa: 3.3436384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.029781409
• LogD (pH = 7.4): -1.4000704
• Log P: 0.5152569
• Molar Refractivity: 65.2026 cm^3
• Polarizability: 24.355545 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%