7-bromo-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride

• ChemBase ID: 234239
• Molecular Formular: C8H9BrClNO2
• Molecular Mass: 266.51956
• Monoisotopic Mass: 264.95051821
• SMILES: c1c2c(cc(c1N)Br)OCCO2.Cl
• Canonical SMILES: Nc1cc2OCCOc2cc1Br.Cl
• InChI: InChI=1S/C8H8BrNO2.ClH/c9-5-3-7-8(4-6(5)10)12-2-1-11-7;/h3-4H,1-2,10H2;1H
• InChIKey: PIDNBYQTPGNHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
• IUPAC Traditional name: 7-bromo-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
• Synonyms: 7-bromo-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride

Database IDs

• MDL Number: MFCD00456398
• PubChem SID: 164290149
• PubChem CID: 16243666

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4224911
• LogD (pH = 7.4): 1.4261581
• Log P: 1.426205
• Molar Refractivity: 49.3386 cm^3
• Polarizability: 18.70357 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.015

Product Information

• Purity: 95%
• Salt Data: HCl