5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine

• ChemBase ID: 701391
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c12cc(c3cc(N)cnc3)ccc1OCCO2
• Canonical SMILES: Nc1cncc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H12N2O2/c14-11-5-10(7-15-8-11)9-1-2-12-13(6-9)17-4-3-16-12/h1-2,5-8H,3-4,14H2
• InChIKey: RSUCHWNMIKDTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8904003
• LogD (pH = 7.4): 1.0836693
• Log P: 1.0870054
• Molar Refractivity: 64.6951 cm^3
• Polarizability: 25.828913 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -2.75
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1