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

• ChemBase ID: 64672
• Molecular Formular: C11H15BrClNO
• Molecular Mass: 292.5999
• Monoisotopic Mass: 291.00255379
• SMILES: c12c(OC(CC1N)(C)C)ccc(c2)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)C(N)CC(O2)(C)C.Cl
• InChI: InChI=1S/C11H14BrNO.ClH/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11;/h3-5,9H,6,13H2,1-2H3;1H
• InChIKey: UIVFUYJBHZSULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 226922-92-5
• MDL Number: MFCD09878718
• PubChem SID: 162030411
• PubChem CID: 44118285

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%