6-(2H-1,3-benzodioxol-5-yloxy)pyridin-3-amine

• ChemBase ID: 125006
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c12cc(Oc3ncc(N)cc3)ccc1OCO2
• Canonical SMILES: Nc1ccc(nc1)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H10N2O3/c13-8-1-4-12(14-6-8)17-9-2-3-10-11(5-9)16-7-15-10/h1-6H,7,13H2
• InChIKey: JDLMNOVMXCXJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yloxy)pyridin-3-amine
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yloxy)pyridin-3-amine
• Synonyms: 6-(benzo[d][1,3]dioxol-5-yloxy)pyridin-3-amine

Database IDs

• PubChem SID: 162219359
• PubChem CID: 28398225

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6443127
• LogD (pH = 7.4): 1.6446217
• Log P: 1.6446257
• Molar Refractivity: 60.9227 cm^3
• Polarizability: 23.381626 Å^3
• Polar Surface Area: 66.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true