2-(3-bromo-2-methoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 244177
• Molecular Formular: C9H13BrClNO
• Molecular Mass: 266.56262
• Monoisotopic Mass: 264.98690372
• SMILES: c1(c(Br)cccc1CCN)OC.Cl
• Canonical SMILES: COc1c(CCN)cccc1Br.Cl
• InChI: InChI=1S/C9H12BrNO.ClH/c1-12-9-7(5-6-11)3-2-4-8(9)10;/h2-4H,5-6,11H2,1H3;1H
• InChIKey: CPMFKJYXOQTNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-2-methoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-bromo-2-methoxyphenyl)ethanamine hydrochloride
• Synonyms: 2-(3-bromo-2-methoxyphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22628465
• PubChem SID: 164300087
• PubChem CID: 71757438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0052899
• LogD (pH = 7.4): -0.2233586
• Log P: 1.9987568
• Molar Refractivity: 53.3724 cm^3
• Polarizability: 20.745314 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%