1-amino-3-(2-bromophenoxy)propan-2-ol

• ChemBase ID: 239434
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: O(c1c(Br)cccc1)CC(O)CN
• Canonical SMILES: NCC(COc1ccccc1Br)O
• InChI: InChI=1S/C9H12BrNO2/c10-8-3-1-2-4-9(8)13-6-7(12)5-11/h1-4,7,12H,5-6,11H2
• InChIKey: WYHLRZQZSFTKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(2-bromophenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(2-bromophenoxy)propan-2-ol
• Synonyms: 1-amino-3-(2-bromophenoxy)propan-2-ol

Database IDs

• MDL Number: MFCD00456166
• PubChem SID: 164295344
• PubChem CID: 4714175

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.7358617
• Log P: 1.1570084
• Molar Refractivity: 54.0563 cm^3
• Polarizability: 21.506454 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.095874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8104523

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%