ethyl 5-(2H-1,3-benzodioxol-5-yl)pyridine-3-carboxylate

• ChemBase ID: 330132
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1(C(=O)OCC)cc(c2cc3c(OCO3)cc2)cnc1
• Canonical SMILES: CCOC(=O)c1cncc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H13NO4/c1-2-18-15(17)12-5-11(7-16-8-12)10-3-4-13-14(6-10)20-9-19-13/h3-8H,2,9H2,1H3
• InChIKey: XXRLHDLYDRACBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2H-1,3-benzodioxol-5-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2H-1,3-benzodioxol-5-yl)pyridine-3-carboxylate
• Synonyms: ethyl 5-(1,3-benzodioxol-5-yl)nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3854141
• LogD (pH = 7.4): 2.3863058
• Log P: 2.3863173
• Molar Refractivity: 71.5781 cm^3
• Polarizability: 29.100538 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.23
• LOG S: -3.94
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4