2-amino-2-(5-bromo-2-methoxyphenyl)ethan-1-ol

• ChemBase ID: 235164
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: c1(c(ccc(c1)Br)OC)C(N)CO
• Canonical SMILES: COc1ccc(cc1C(CO)N)Br
• InChI: InChI=1S/C9H12BrNO2/c1-13-9-3-2-6(10)4-7(9)8(11)5-12/h2-4,8,12H,5,11H2,1H3
• InChIKey: JIIQSZURHGJXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(5-bromo-2-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
• Synonyms: 2-amino-2-(5-bromo-2-methoxyphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD12827200
• PubChem SID: 164291074
• PubChem CID: 61055427

CALCULATED PROPERTIES

• Acid pKa: 14.954099
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.657987
• LogD (pH = 7.4): -0.088515215
• Log P: 1.0797607
• Molar Refractivity: 54.5799 cm^3
• Polarizability: 21.494587 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.115

Product Information

• Purity: 95%