(1R)-1-(2-bromo-4-methoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 247792
• Molecular Formular: C9H13BrClNO
• Molecular Mass: 266.56262
• Monoisotopic Mass: 264.98690372
• SMILES: c1(c(cc(cc1)OC)Br)[C@H](N)C.Cl
• Canonical SMILES: COc1ccc(c(c1)Br)[C@H](N)C.Cl
• InChI: InChI=1S/C9H12BrNO.ClH/c1-6(11)8-4-3-7(12-2)5-9(8)10;/h3-6H,11H2,1-2H3;1H/t6-;/m1./s1
• InChIKey: XSPJNVXQPPZCEM-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(2-bromo-4-methoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1R)-1-(2-bromo-4-methoxyphenyl)ethanamine hydrochloride
• Synonyms: (1R)-1-(2-bromo-4-methoxyphenyl)ethan-1-amine hydrochloride

Database IDs

• PubChem SID: 164303702
• PubChem CID: 71758308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8618044
• LogD (pH = 7.4): 0.07275107
• Log P: 2.1266706
• Molar Refractivity: 53.0362 cm^3
• Polarizability: 20.806791 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.325

Product Information

• Purity: 95%