2-amino-1-(2-bromophenyl)ethan-1-ol

• ChemBase ID: 180289
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: c1(c(Br)cccc1)C(O)CN
• Canonical SMILES: NCC(c1ccccc1Br)O
• InChI: InChI=1S/C8H10BrNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H,5,10H2
• InChIKey: LNRDJBNFUFLKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-bromophenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(2-bromophenyl)ethanol
• Synonyms: 2-Amino-1-(2-bromophenyl)ethanol

Database IDs

• CAS Number: 71095-20-0
• MDL Number: MFCD08544088
• PubChem SID: 164236199
• PubChem CID: 12474014

CALCULATED PROPERTIES

• Acid pKa: 13.959958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6848414
• LogD (pH = 7.4): -0.42246076
• Log P: 1.2374319
• Molar Refractivity: 48.1167 cm^3
• Polarizability: 18.93421 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true