2-(piperidin-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 17219
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(N2CCCCC2)cc(C(=O)O)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCCCC1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)9-4-5-12-10(8-9)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,14,15)
• InChIKey: PYHYIVXTQSCHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(piperidin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-piperidinoisonicotinic acid; 3,4,5,6-Tetrahydro-2H-[1,2']bipyridinyl-4'-carboxylic acid; 2-(Piperidin-1-yl)pyridine-4-carboxylic acid; 1-(4-Carboxypyridin-2-yl)piperidine; 2-(Piperidin-1-yl)isonicotinic acid 97%

Database IDs

• CAS Number: 855153-75-2
• MDL Number: MFCD04115214
• PubChem SID: 160980526
• PubChem CID: 6484237

CALCULATED PROPERTIES

• Acid pKa: 0.8917617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26721346
• LogD (pH = 7.4): -0.122008964
• Log P: 0.27543023
• Molar Refractivity: 58.0414 cm^3
• Polarizability: 21.391739 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-168.5°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 97%; 98%