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

• ChemBase ID: 48495
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(N2C(CC)CCCC2)c(C(=O)O)cccn1
• Canonical SMILES: CCC1CCCCN1c1ncccc1C(=O)O
• InChI: InChI=1S/C13H18N2O2/c1-2-10-6-3-4-9-15(10)12-11(13(16)17)7-5-8-14-12/h5,7-8,10H,2-4,6,9H2,1H3,(H,16,17)
• InChIKey: ILXVQASGYIXMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylpiperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2-ethylpiperidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(2-Ethyl-1-piperidinyl)nicotinic acid

Database IDs

• MDL Number: MFCD07379605
• PubChem SID: 162053258
• PubChem CID: 43212975

CALCULATED PROPERTIES

• Acid pKa: 2.4323921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2388234
• LogD (pH = 7.4): 0.38429055
• Log P: 1.280609
• Molar Refractivity: 66.9842 cm^3
• Polarizability: 25.064823 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false