methyl 6-(diethylamino)pyridine-3-carboxylate

• ChemBase ID: 101760
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(C(=O)OC)cnc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)OC)CC
• InChI: InChI=1S/C11H16N2O2/c1-4-13(5-2)10-7-6-9(8-12-10)11(14)15-3/h6-8H,4-5H2,1-3H3
• InChIKey: MYJCIGZNMMQDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(diethylamino)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(diethylamino)pyridine-3-carboxylate
• Synonyms: methyl 6-(diethylamino)nicotinate

Database IDs

• CAS Number: 690632-37-2
• MDL Number: MFCD05664431
• PubChem SID: 162088604
• PubChem CID: 2794746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.132501
• LogD (pH = 7.4): 2.1746018
• Log P: 2.1751676
• Molar Refractivity: 60.1657 cm^3
• Polarizability: 22.360239 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%