4-(aminomethyl)-5-bromo-2-methoxyphenol

• ChemBase ID: 281492
• Molecular Formular: C8H10BrNO2
• Molecular Mass: 232.0745
• Monoisotopic Mass: 230.98949057
• SMILES: c1c(c(cc(c1O)OC)CN)Br
• Canonical SMILES: COc1cc(CN)c(cc1O)Br
• InChI: InChI=1S/C8H10BrNO2/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2-3,11H,4,10H2,1H3
• InChIKey: KNXQYRQIEZKBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-5-bromo-2-methoxyphenol
• IUPAC Traditional name: 4-(aminomethyl)-5-bromo-2-methoxyphenol
• Synonyms: 4-(aminomethyl)-5-bromo-2-methoxyphenol

Database IDs

• MDL Number: MFCD07783684
• PubChem SID: 180667023
• PubChem CID: 24721667

CALCULATED PROPERTIES

• Acid pKa: 8.835255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5294206
• LogD (pH = 7.4): -0.32085326
• Log P: 0.82675505
• Molar Refractivity: 50.5983 cm^3
• Polarizability: 19.671482 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.361

Product Information

• Purity: 95%