2,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 74037
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(c(cc(c1C)C(=O)O)C)Cc1ccncc1
• Canonical SMILES: OC(=O)c1cc(n(c1C)Cc1ccncc1)C
• InChI: InChI=1S/C13H14N2O2/c1-9-7-12(13(16)17)10(2)15(9)8-11-3-5-14-6-4-11/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: IHQUENCAKSKBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
• Synonyms: 2,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxylic acid; 2,5-Dimethyl-1-(4-picolyl)pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 306936-15-2
• MDL Number: MFCD01567218
• PubChem SID: 162038956
• PubChem CID: 2736289

CALCULATED PROPERTIES

• Acid pKa: 3.3528733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4082166
• LogD (pH = 7.4): -1.0493426
• Log P: 0.6989257
• Molar Refractivity: 65.7248 cm^3
• Polarizability: 24.353085 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%