2-[benzyl(ethyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 48502
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1(c(C(=O)O)cccn1)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1ncccc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C15H16N2O2/c1-2-17(11-12-7-4-3-5-8-12)14-13(15(18)19)9-6-10-16-14/h3-10H,2,11H2,1H3,(H,18,19)
• InChIKey: SZFVCKGECADROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(ethyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[benzyl(ethyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[Benzyl(ethyl)amino]nicotinic acid

Database IDs

• MDL Number: MFCD07379603
• PubChem SID: 162053265
• PubChem CID: 28831559

CALCULATED PROPERTIES

• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.4280744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5309547
• LogD (pH = 7.4): 0.6687362
• Log P: 1.5735536
• Molar Refractivity: 75.2606 cm^3
• Polarizability: 28.010035 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false