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

• ChemBase ID: 272258
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: n1c(c2cc3c(OCCO3)cc2)cccc1N
• Canonical SMILES: Nc1cccc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H12N2O2/c14-13-3-1-2-10(15-13)9-4-5-11-12(8-9)17-7-6-16-11/h1-5,8H,6-7H2,(H2,14,15)
• InChIKey: SETWGKKLYIRCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12859622
• PubChem SID: 164328168
• PubChem CID: 50989684

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2859644
• LogD (pH = 7.4): 2.039047
• Log P: 2.0673132
• Molar Refractivity: 64.6366 cm^3
• Polarizability: 25.830124 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.416

Product Information

• Purity: 95%