(3-bromo-4,5-dimethoxyphenyl)methanamine hydrochloride

• ChemBase ID: 266792
• Molecular Formular: C9H13BrClNO2
• Molecular Mass: 282.56202
• Monoisotopic Mass: 280.98181834
• SMILES: c1(c(cc(cc1OC)CN)Br)OC.Cl
• Canonical SMILES: COc1cc(CN)cc(c1OC)Br.Cl
• InChI: InChI=1S/C9H12BrNO2.ClH/c1-12-8-4-6(5-11)3-7(10)9(8)13-2;/h3-4H,5,11H2,1-2H3;1H
• InChIKey: GTMBLMCEHRGXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-4,5-dimethoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-bromo-4,5-dimethoxyphenyl)methanamine hydrochloride
• Synonyms: (3-bromo-4,5-dimethoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD16040061
• PubChem SID: 164322702
• PubChem CID: 47002829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4160935
• LogD (pH = 7.4): -0.34739798
• Log P: 1.5524243
• Molar Refractivity: 55.0806 cm^3
• Polarizability: 21.55552 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%