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

• ChemBase ID: 814460
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: C1(COc2cccc(c2C1)Br)N
• Canonical SMILES: NC1COc2c(C1)c(Br)ccc2
• InChI: InChI=1S/C9H10BrNO/c10-8-2-1-3-9-7(8)4-6(11)5-12-9/h1-3,6H,4-5,11H2
• InChIKey: CITAWZRLKKMLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 5-bromo-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 5-bromochroman-3-amine

Database IDs

• CAS Number: 1196151-39-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0539266
• LogD (pH = 7.4): 0.14319423
• Log P: 1.8869989
• Molar Refractivity: 51.0736 cm^3
• Polarizability: 20.035965 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%