2-(2-bromo-4,5-dimethoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 250576
• Molecular Formular: C10H15BrClNO2
• Molecular Mass: 296.5886
• Monoisotopic Mass: 294.99746841
• SMILES: c1c(c(cc(c1OC)OC)CCN)Br.Cl
• Canonical SMILES: NCCc1cc(OC)c(cc1Br)OC.Cl
• InChI: InChI=1S/C10H14BrNO2.ClH/c1-13-9-5-7(3-4-12)8(11)6-10(9)14-2;/h5-6H,3-4,12H2,1-2H3;1H
• InChIKey: PKYAXDWIMSZDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,5-dimethoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-bromo-4,5-dimethoxyphenyl)ethanamine hydrochloride
• Synonyms: 2-(2-bromo-4,5-dimethoxyphenyl)ethanamine hydrochloride

Database IDs

• CAS Number: 63375-81-5
• MDL Number: MFCD07352307
• PubChem SID: 164306486
• PubChem CID: 16258770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1652781
• LogD (pH = 7.4): -0.41215453
• Log P: 1.8410856
• Molar Refractivity: 59.8356 cm^3
• Polarizability: 23.297297 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.026

Product Information

• Purity: 95%
• Salt Data: HCl