5-(1H-pyrrol-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 89251
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1cc(cc(c1)n1cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1)n1cccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-12/h1-7H,(H,13,14)
• InChIKey: MBHJQDUXANKYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrrol-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(pyrrol-1-yl)pyridine-3-carboxylic acid
• Synonyms: 5-(1H-Pyrrol-1-yl)pyridine-3-carboxylic acid; 5-(1H-Pyrrol-1-yl)nicotinic acid

Database IDs

• CAS Number: 690632-31-6
• MDL Number: MFCD04971938
• PubChem SID: 162076133
• PubChem CID: 2050101

CALCULATED PROPERTIES

• Acid pKa: 2.8241937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0028499
• LogD (pH = 7.4): -2.5974214
• Log P: 0.033465505
• Molar Refractivity: 60.9097 cm^3
• Polarizability: 19.742125 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.56053

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%