6-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid

• ChemBase ID: 237021
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(n2cccc2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)n1cccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-4-3-5-9(11-8)12-6-1-2-7-12/h1-7H,(H,13,14)
• InChIKey: WSBDMSCYANSHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(pyrrol-1-yl)pyridine-2-carboxylic acid
• Synonyms: 6-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18853938
• PubChem SID: 164292931
• PubChem CID: 63650619

CALCULATED PROPERTIES

• Acid pKa: 0.9484898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15780756
• LogD (pH = 7.4): -1.5584476
• Log P: 0.33173424
• Molar Refractivity: 60.8512 cm^3
• Polarizability: 19.088015 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%