1-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine hydrochloride

• ChemBase ID: 260986
• Molecular Formular: C10H13BrClNO2
• Molecular Mass: 294.57272
• Monoisotopic Mass: 292.98181834
• SMILES: c1(c(cc2c(c1)OCCO2)Br)C(N)C.Cl
• Canonical SMILES: CC(c1cc2OCCOc2cc1Br)N.Cl
• InChI: InChI=1S/C10H12BrNO2.ClH/c1-6(12)7-4-9-10(5-8(7)11)14-3-2-13-9;/h4-6H,2-3,12H2,1H3;1H
• InChIKey: VYIUDZLVVLWZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine hydrochloride
• Synonyms: 1-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12197382
• PubChem SID: 164316896
• PubChem CID: 45791679

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1832892
• LogD (pH = 7.4): -0.19100085
• Log P: 1.7974744
• Molar Refractivity: 57.5304 cm^3
• Polarizability: 22.663294 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 2.262

Product Information

• Purity: 95%