2-aminoethyl pyridine-3-carboxylate

• ChemBase ID: 175133
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1cncc(c1)C(=O)OCCN
• Canonical SMILES: NCCOC(=O)c1cccnc1
• InChI: InChI=1S/C8H10N2O2/c9-3-5-12-8(11)7-2-1-4-10-6-7/h1-2,4,6H,3,5,9H2
• InChIKey: JYMSVNHODSJOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoethyl pyridine-3-carboxylate
• IUPAC Traditional name: 2-aminoethyl pyridine-3-carboxylate
• Synonyms: 3-Pyridinecarboxylic Acid 2-Aminoethyl Ester Dihydrochloride; Nicotinic Acid 2-Aminoethyl Ester Dihydrochloride

Database IDs

• CAS Number: 87330-70-9
• PubChem SID: 164231043
• PubChem CID: 3071120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9930735
• LogD (pH = 7.4): -1.8442264
• Log P: -0.037933454
• Molar Refractivity: 43.8762 cm^3
• Polarizability: 17.229687 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N429280

Nicotinic Acid 2-Aminoethyl Ester is an ester derivative of Nicotinic Acid with potential anticholesteremic activity. It is used in the preparation of hypolipidemic agents.

REFERENCES

• Seki, K. Chem. Pharmac. Bull., 31, 4116 (1983)