5-bromo-2-(pyridin-3-yloxy)aniline

• ChemBase ID: 20640
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: c1(c(cc(cc1)Br)N)Oc1cnccc1
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1cccnc1
• InChI: InChI=1S/C11H9BrN2O/c12-8-3-4-11(10(13)6-8)15-9-2-1-5-14-7-9/h1-7H,13H2
• InChIKey: LNZSCDJZSATFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(pyridin-3-yloxy)aniline
• IUPAC Traditional name: 5-bromo-2-(pyridin-3-yloxy)aniline
• Synonyms: 5-Bromo-2-(3-pyridinyloxy)aniline

Database IDs

• MDL Number: MFCD08687068
• PubChem SID: 160983947
• PubChem CID: 26190498

CALCULATED PROPERTIES

• Acid pKa: 19.943798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1488993
• LogD (pH = 7.4): 2.1950579
• Log P: 2.1956873
• Molar Refractivity: 62.4651 cm^3
• Polarizability: 23.670454 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false