6-(1H-pyrrol-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 41755
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1(c2ncc(C(=O)O)cc2)cccc1
• Canonical SMILES: OC(=O)c1ccc(nc1)n1cccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-3-4-9(11-7-8)12-5-1-2-6-12/h1-7H,(H,13,14)
• InChIKey: GXLGOBAHBJQAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-pyrrol-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(pyrrol-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(1H-Pyrrol-1-yl)pyridine-3-carboxylic acid; 1-(3-Carboxypyridin-6-yl)-1H-pyrrole; 6-(1H-Pyrrol-1-yl)nicotinic acid; 6-(1H-pyrrol-1-yl)pyridine-3-carboxylic acid

Database IDs

• CAS Number: 175135-86-1
• MDL Number: MFCD00067843
• PubChem SID: 162046518
• PubChem CID: 2764100

CALCULATED PROPERTIES

• Acid pKa: 1.9279152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26014477
• LogD (pH = 7.4): -1.8566208
• Log P: 0.58487767
• Molar Refractivity: 61.2232 cm^3
• Polarizability: 19.082508 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C; 289 - 291 °C; 289-291°C
• Hydrophobicity(logP): 2.188

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%