2-(piperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 41985
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(c(C(=O)O)cccn1)N1CCCCC1
• Canonical SMILES: OC(=O)c1cccnc1N1CCCCC1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)9-5-4-6-12-10(9)13-7-2-1-3-8-13/h4-6H,1-3,7-8H2,(H,14,15)
• InChIKey: YNZJJMDTAFCBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(piperidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-Piperidinonicotinic acid; 3,4,5,6-Tetrahydro-2H-[1,2']bipyridinyl-3'-carboxylic acid; 2-piperidin-1-ylnicotinic acid; 2-(Piperidin-1-yl)pyridine-3-carboxylic acid; 2-(Piperidin-1-yl)nicotinic acid

Database IDs

• CAS Number: 78253-61-9
• MDL Number: MFCD02181988
• PubChem SID: 162046748
• PubChem CID: 2794673

CALCULATED PROPERTIES

• Acid pKa: 2.4452803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29855096
• LogD (pH = 7.4): -0.53170496
• Log P: 0.32328185
• Molar Refractivity: 58.0414 cm^3
• Polarizability: 21.392643 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C; 94 - 96°C
• Hydrophobicity(logP): 2.617

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%