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

• ChemBase ID: 811599
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: n1cc(cc(c1)c1cc2c(OCO2)cc1)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H9NO3/c15-7-9-3-11(6-14-5-9)10-1-2-12-13(4-10)17-8-16-12/h1-7H,8H2
• InChIKey: JTCTYUHFPVKHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)pyridine-3-carbaldehyde
• Synonyms: 5-(2H-1,3-BENZODIOXOL-5-YL)PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7347163
• LogD (pH = 7.4): 1.7384863
• Log P: 1.7385346
• Molar Refractivity: 61.3882 cm^3
• Polarizability: 24.73279 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%