({7-bromo-2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}methyl)(methyl)amine

• ChemBase ID: 92179
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: s1c(c2c(c1CNC)OCCO2)Br
• Canonical SMILES: CNCc1sc(c2c1OCCO2)Br
• InChI: InChI=1S/C8H10BrNO2S/c1-10-4-5-6-7(8(9)13-5)12-3-2-11-6/h10H,2-4H2,1H3
• InChIKey: FJHBRYOEMIQSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({7-bromo-2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}methyl)(methyl)amine
• IUPAC Traditional name: ({7-bromo-2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}methyl)(methyl)amine
• Synonyms: N-methyl-(7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methylamine; N-Methyl-5-(aminomethyl)-7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine 97%

Database IDs

• CAS Number: 886851-54-3
• MDL Number: MFCD08690308
• PubChem SID: 162078877
• PubChem CID: 18525892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85059524
• LogD (pH = 7.4): 0.84649575
• Log P: 1.8923571
• Molar Refractivity: 53.936 cm^3
• Polarizability: 21.5138 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%