6-bromo-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 812977
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: N(C)C1COc2c(cc(cc2C1)Br)OC
• Canonical SMILES: CNC1COc2c(C1)cc(cc2OC)Br
• InChI: InChI=1S/C11H14BrNO2/c1-13-9-4-7-3-8(12)5-10(14-2)11(7)15-6-9/h3,5,9,13H,4,6H2,1-2H3
• InChIKey: LOPJEPQRPQSCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 6-bromo-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (6-BROMO-8-METHOXY-CHROMAN-3-YL)-METHYLAMINE

Database IDs

• CAS Number: 885271-56-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99031574
• LogD (pH = 7.4): 0.19998531
• Log P: 2.1619081
• Molar Refractivity: 62.3114 cm^3
• Polarizability: 24.412514 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%