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

• ChemBase ID: 263009
• Molecular Formular: C9H11BrClNO
• Molecular Mass: 264.54674
• Monoisotopic Mass: 262.97125366
• SMILES: c12c(OCCC2N)ccc(c1)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)C(N)CCO2.Cl
• InChI: InChI=1S/C9H10BrNO.ClH/c10-6-1-2-9-7(5-6)8(11)3-4-12-9;/h1-2,5,8H,3-4,11H2;1H
• InChIKey: PNIHBTMBADOHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09026794
• PubChem SID: 164318919
• PubChem CID: 45792217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2656308
• LogD (pH = 7.4): -0.008526627
• Log P: 1.6582974
• Molar Refractivity: 51.184 cm^3
• Polarizability: 20.102005 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 298°C
• Hydrophobicity(logP): 1.961

Product Information

• Purity: 95%