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

• ChemBase ID: 268802
• Molecular Formular: C8H10BrNO2
• Molecular Mass: 232.0745
• Monoisotopic Mass: 230.98949057
• SMILES: c1(c(cc(cc1OC)CN)Br)O
• Canonical SMILES: COc1cc(CN)cc(c1O)Br
• InChI: InChI=1S/C8H10BrNO2/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,11H,4,10H2,1H3
• InChIKey: QQIUMWXMLDJLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07783687
• PubChem SID: 164324712
• PubChem CID: 16776038

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

• Hydrophobicity(logP): 1.081

Product Information

• Purity: 95%