4-(aminomethyl)-2-bromo-6-methoxyphenol hydrochloride

• ChemBase ID: 245580
• Molecular Formular: C8H11BrClNO2
• Molecular Mass: 268.53544
• Monoisotopic Mass: 266.96616828
• SMILES: c1(c(cc(cc1OC)CN)Br)O.Cl
• Canonical SMILES: COc1cc(CN)cc(c1O)Br.Cl
• InChI: InChI=1S/C8H10BrNO2.ClH/c1-12-7-3-5(4-10)2-6(9)8(7)11;/h2-3,11H,4,10H2,1H3;1H
• InChIKey: WNZRGWIZFPMIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2-bromo-6-methoxyphenol hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-2-bromo-6-methoxyphenol hydrochloride
• Synonyms: 4-(aminomethyl)-2-bromo-6-methoxyphenol hydrochloride

Database IDs

• PubChem SID: 164301490
• PubChem CID: 71757745

CALCULATED PROPERTIES

• Acid pKa: 8.38196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5023164
• LogD (pH = 7.4): -0.23124345
• Log P: 0.601607
• Molar Refractivity: 50.5983 cm^3
• Polarizability: 19.677803 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.081

Product Information

• Purity: 95%