4-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid

• ChemBase ID: 113917
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1(c2cc(C(=O)O)ncc2)cccc1
• Canonical SMILES: OC(=O)c1nccc(c1)n1cccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)9-7-8(3-4-11-9)12-5-1-2-6-12/h1-7H,(H,13,14)
• InChIKey: WGDPWMLPQRTMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(pyrrol-1-yl)pyridine-2-carboxylic acid
• Synonyms: 4-(1H-Pyrrol-1-yl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04971956
• PubChem SID: 162098823
• PubChem CID: 2050136

CALCULATED PROPERTIES

• Acid pKa: 0.95359486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.911469
• LogD (pH = 7.4): -0.92424554
• Log P: -0.91131854
• Molar Refractivity: 60.5377 cm^3
• Polarizability: 19.741743 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.328
• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%; 95+%