4-(pyridin-4-yl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 293061
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: O=C(c1c[nH]cc1c1ccncc1)O
• Canonical SMILES: OC(=O)c1c[nH]cc1c1ccncc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)9-6-12-5-8(9)7-1-3-11-4-2-7/h1-6,12H,(H,13,14)
• InChIKey: DEZPLIJUGSJTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-yl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-(pyridin-4-yl)-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-(Pyridin-4-yl)-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 197774-71-3
• MDL Number: MFCD06411251
• PubChem SID: 180678592
• PubChem CID: 1519377

CALCULATED PROPERTIES

• Acid pKa: 3.281614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.60269916
• LogD (pH = 7.4): -2.1126776
• Log P: 0.13379915
• Molar Refractivity: 51.0523 cm^3
• Polarizability: 20.412628 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%