8-bromo-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 808719
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: NC1CCOc2c(cccc12)Br
• Canonical SMILES: NC1CCOc2c1cccc2Br
• InChI: InChI=1S/C9H10BrNO/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3,8H,4-5,11H2
• InChIKey: HFFUBLNCTFQBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 8-bromo-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 8-BROMO-CHROMAN-4-YLAMINE

Database IDs

• CAS Number: 886762-91-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2668161
• LogD (pH = 7.4): -0.013548651
• Log P: 1.6582974
• Molar Refractivity: 51.184 cm^3
• Polarizability: 20.109295 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%