6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 289607
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: NC1CC(C)(C)Oc2c1cc(Br)cc2
• Canonical SMILES: Brc1ccc2c(c1)C(N)CC(O2)(C)C
• InChI: InChI=1S/C11H14BrNO/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5,9H,6,13H2,1-2H3
• InChIKey: PXJLFYGCARIYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 6-bromo-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-amine
• Synonyms: 6-Bromo-2,2-dimethylchroman-4-amine

Database IDs

• CAS Number: 226922-92-5
• MDL Number: MFCD09878718
• PubChem SID: 180675138
• PubChem CID: 15366387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56401217
• LogD (pH = 7.4): 0.7071417
• Log P: 2.3554492
• Molar Refractivity: 60.241 cm^3
• Polarizability: 23.744293 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%