2-(2H-1,3-benzodioxol-5-yl)quinoline

• ChemBase ID: 181681
• Molecular Formular: C16H11NO2
• Molecular Mass: 249.26404
• Monoisotopic Mass: 249.0789786
• SMILES: n1c(c2cc3c(OCO3)cc2)ccc2c1cccc2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C16H11NO2/c1-2-4-13-11(3-1)5-7-14(17-13)12-6-8-15-16(9-12)19-10-18-15/h1-9H,10H2
• InChIKey: VQHLFUQPZRTKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)quinoline
• IUPAC Traditional name: dubamine

Database IDs

• PubChem SID: 164237591
• PubChem CID: 360322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.779111
• LogD (pH = 7.4): 3.7871068
• Log P: 3.7872095
• Molar Refractivity: 70.5104 cm^3
• Polarizability: 30.45773 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds