3-(1H-pyrrol-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 237023
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(c(n2cccc2)cncc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccncc1n1cccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-3-4-11-7-9(8)12-5-1-2-6-12/h1-7H,(H,13,14)
• InChIKey: REIAJEVJCAYSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-(pyrrol-1-yl)pyridine-4-carboxylic acid
• Synonyms: 3-(1H-pyrrol-1-yl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01108786
• PubChem SID: 164292933
• PubChem CID: 2748355

CALCULATED PROPERTIES

• Acid pKa: 3.7823732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1687853
• LogD (pH = 7.4): -2.684116
• Log P: 0.39914158
• Molar Refractivity: 60.9097 cm^3
• Polarizability: 19.74784 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%