1-amino-3-(4-bromophenoxy)propan-2-ol

• ChemBase ID: 113516
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: O(c1ccc(Br)cc1)CC(O)CN
• Canonical SMILES: NCC(COc1ccc(cc1)Br)O
• InChI: InChI=1S/C9H12BrNO2/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,12H,5-6,11H2
• InChIKey: DIKDJHYQDCIPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-bromophenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(4-bromophenoxy)propan-2-ol
• Synonyms: 1-Amino-3-(4-bromo-phenoxy)-propan-2-ol

Database IDs

• MDL Number: MFCD04426761
• PubChem SID: 162098552
• PubChem CID: 2770883

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8104525
• LogD (pH = 7.4): -0.7358619
• Log P: 1.1570084
• Molar Refractivity: 54.0563 cm^3
• Polarizability: 21.499231 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.171

Product Information

• Purity: 95+%