methyl 5-(1,3-dioxolan-2-yl)pyridine-3-carboxylate

• ChemBase ID: 801714
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: O(C(=O)c1cc(cnc1)C1OCCO1)C
• Canonical SMILES: COC(=O)c1cncc(c1)C1OCCO1
• InChI: InChI=1S/C10H11NO4/c1-13-9(12)7-4-8(6-11-5-7)10-14-2-3-15-10/h4-6,10H,2-3H2,1H3
• InChIKey: FKLZKAZKCHDJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(1,3-dioxolan-2-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(1,3-dioxolan-2-yl)pyridine-3-carboxylate
• Synonyms: METHYL 5-(1,3-DIOXOLAN-2-YL)NICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7416804
• LogD (pH = 7.4): 0.7421981
• Log P: 0.7422047
• Molar Refractivity: 51.3056 cm^3
• Polarizability: 20.099865 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%