2-(5-bromopyridin-2-yl)propan-2-ol

• ChemBase ID: 289910
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: CC(O)(c1ncc(Br)cc1)C
• Canonical SMILES: Brc1ccc(nc1)C(O)(C)C
• InChI: InChI=1S/C8H10BrNO/c1-8(2,11)7-4-3-6(9)5-10-7/h3-5,11H,1-2H3
• InChIKey: RDQCATQYMZDJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyridin-2-yl)propan-2-ol
• IUPAC Traditional name: 2-(5-bromopyridin-2-yl)propan-2-ol
• Synonyms: 2-(5-Bromopyridin-2-yl)propan-2-ol

Database IDs

• CAS Number: 290307-40-3
• PubChem SID: 180675441
• PubChem CID: 15486392

CALCULATED PROPERTIES

• Acid pKa: 13.91616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8391058
• LogD (pH = 7.4): 1.8399671
• Log P: 1.8399782
• Molar Refractivity: 47.0248 cm^3
• Polarizability: 18.404346 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%