6-[2H-1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methyl]-2H-1,3-benzodioxol-5-ol

• ChemBase ID: 221628
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: c1(C(c2cc3c(OCO3)cc2)N2CCCC2)c(cc2c(c1)OCO2)O
• Canonical SMILES: Oc1cc2OCOc2cc1C(c1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C19H19NO5/c21-14-9-18-17(24-11-25-18)8-13(14)19(20-5-1-2-6-20)12-3-4-15-16(7-12)23-10-22-15/h3-4,7-9,19,21H,1-2,5-6,10-11H2
• InChIKey: NVESCVKOTAWAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2H-1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methyl]-2H-1,3-benzodioxol-5-ol
• IUPAC Traditional name: 6-[2H-1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methyl]-2H-1,3-benzodioxol-5-ol

Database IDs

• PubChem SID: 164277538
• PubChem CID: 340206

CALCULATED PROPERTIES

• Acid pKa: 9.138518
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.30604967
• LogD (pH = 7.4): 2.048569
• Log P: 2.578191
• Molar Refractivity: 89.9392 cm^3
• Polarizability: 35.468033 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds