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

• ChemBase ID: 812972
• Molecular Formular: C10H11BrClNO
• Molecular Mass: 276.55744
• Monoisotopic Mass: 274.97125366
• SMILES: N(C)C1COc2c(cc(cc2C1)Cl)Br
• Canonical SMILES: CNC1COc2c(C1)cc(cc2Br)Cl
• InChI: InChI=1S/C10H11BrClNO/c1-13-8-3-6-2-7(12)4-9(11)10(6)14-5-8/h2,4,8,13H,3,5H2,1H3
• InChIKey: NXDKMWPYEGPPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885271-41-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22103727
• LogD (pH = 7.4): 0.9983742
• Log P: 2.923624
• Molar Refractivity: 60.653 cm^3
• Polarizability: 23.811565 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%