1-amino-2-(4-bromophenyl)butan-2-ol

• ChemBase ID: 238283
• Molecular Formular: C10H14BrNO
• Molecular Mass: 244.12826
• Monoisotopic Mass: 243.02587607
• SMILES: C(c1ccc(cc1)Br)(O)(CN)CC
• Canonical SMILES: CCC(c1ccc(cc1)Br)(CN)O
• InChI: InChI=1S/C10H14BrNO/c1-2-10(13,7-12)8-3-5-9(11)6-4-8/h3-6,13H,2,7,12H2,1H3
• InChIKey: GNIAPFFSZYMARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-(4-bromophenyl)butan-2-ol
• IUPAC Traditional name: 1-amino-2-(4-bromophenyl)butan-2-ol
• Synonyms: 1-amino-2-(4-bromophenyl)butan-2-ol

Database IDs

• MDL Number: MFCD11920412
• PubChem SID: 164294193
• PubChem CID: 62772606

CALCULATED PROPERTIES

• Acid pKa: 13.711607
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9021761
• LogD (pH = 7.4): 0.28796288
• Log P: 2.040531
• Molar Refractivity: 57.2789 cm^3
• Polarizability: 22.573685 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.066

Product Information

• Purity: 95%