7-bromo-2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 114846
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1c2c(cc(c1N)Br)OCCO2
• Canonical SMILES: Nc1cc2OCCOc2cc1Br
• InChI: InChI=1S/C8H8BrNO2/c9-5-3-7-8(4-6(5)10)12-2-1-11-7/h3-4H,1-2,10H2
• InChIKey: RSBPTTBZKJYYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 7-bromo-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: 7-Bromo-2,3-dihydro-benzo[1,4]dioxin-6-ylamine

Database IDs

• MDL Number: MFCD00462568
• PubChem SID: 162099946
• PubChem CID: 4983229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4224911
• LogD (pH = 7.4): 1.4261581
• Log P: 1.426205
• Molar Refractivity: 49.3386 cm^3
• Polarizability: 18.70357 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.662

Product Information

• Purity: 95+%