methyl 4-(1,3-dioxolan-2-yl)pyridine-2-carboxylate

• ChemBase ID: 801703
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: n1c(cc(cc1)C1OCCO1)C(=O)OC
• Canonical SMILES: COC(=O)c1nccc(c1)C1OCCO1
• InChI: InChI=1S/C10H11NO4/c1-13-9(12)8-6-7(2-3-11-8)10-14-4-5-15-10/h2-3,6,10H,4-5H2,1H3
• InChIKey: BNTSQUGSUSSRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1,3-dioxolan-2-yl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-(1,3-dioxolan-2-yl)pyridine-2-carboxylate
• Synonyms: METHYL 4-(1,3-DIOXOLAN-2-YL)PYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9279191
• LogD (pH = 7.4): 0.9280533
• Log P: 0.92805505
• Molar Refractivity: 50.9336 cm^3
• Polarizability: 20.105047 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%