3-(2-aminoethyl)phenol hydrobromide

• ChemBase ID: 265502
• Molecular Formular: C8H12BrNO
• Molecular Mass: 218.09098
• Monoisotopic Mass: 217.01022601
• SMILES: c1c(O)cccc1CCN.Br
• Canonical SMILES: NCCc1cccc(c1)O.Br
• InChI: InChI=1S/C8H11NO.BrH/c9-5-4-7-2-1-3-8(10)6-7;/h1-3,6,10H,4-5,9H2;1H
• InChIKey: RAMQGDMHEGTVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)phenol hydrobromide
• IUPAC Traditional name: m-tyramine hydrobromide
• Synonyms: 3-(2-aminoethyl)phenol hydrobromide

Database IDs

• MDL Number: MFCD02667797
• PubChem SID: 164321412
• PubChem CID: 22717856

CALCULATED PROPERTIES

• Acid pKa: 10.269896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9230882
• LogD (pH = 7.4): -1.1816224
• Log P: 0.6382834
• Molar Refractivity: 41.2673 cm^3
• Polarizability: 16.070765 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.766

Product Information

• Purity: 95%