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

• ChemBase ID: 812978
• Molecular Formular: C10H11Br2NO
• Molecular Mass: 321.00844
• Monoisotopic Mass: 318.92073798
• SMILES: N(C)C1COc2c(cc(cc2C1)Br)Br
• Canonical SMILES: CNC1COc2c(C1)cc(cc2Br)Br
• InChI: InChI=1S/C10H11Br2NO/c1-13-8-3-6-2-7(11)4-9(12)10(6)14-5-8/h2,4,8,13H,3,5H2,1H3
• InChIKey: FMQXSRGWIOPDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885271-59-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.060086902
• LogD (pH = 7.4): 1.1451764
• Log P: 3.088332
• Molar Refractivity: 63.471 cm^3
• Polarizability: 24.864834 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%