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

• ChemBase ID: 64620
• Molecular Formular: C9H11BrClNO
• Molecular Mass: 264.54674
• Monoisotopic Mass: 262.97125366
• SMILES: c12c(ccc(c1)Br)COCC2N.Cl
• Canonical SMILES: Brc1ccc2c(c1)C(N)COC2.Cl
• InChI: InChI=1S/C9H10BrNO.ClH/c10-7-2-1-6-4-12-5-9(11)8(6)3-7;/h1-3,9H,4-5,11H2;1H
• InChIKey: ZMGMZLVFQWJVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 676134-73-9
• MDL Number: MFCD09264092
• PubChem SID: 162030359
• PubChem CID: 45789824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2321823
• LogD (pH = 7.4): 0.17339985
• Log P: 1.6317858
• Molar Refractivity: 51.4225 cm^3
• Polarizability: 20.111149 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%; 95+%