2-[(5-bromo-4-methylpyridin-2-yl)amino]ethan-1-ol

• ChemBase ID: 49374
• Molecular Formular: C8H11BrN2O
• Molecular Mass: 231.08974
• Monoisotopic Mass: 230.00547498
• SMILES: n1c(cc(c(c1)Br)C)NCCO
• Canonical SMILES: Cc1cc(NCCO)ncc1Br
• InChI: InChI=1S/C8H11BrN2O/c1-6-4-8(10-2-3-12)11-5-7(6)9/h4-5,12H,2-3H2,1H3,(H,10,11)
• InChIKey: MUUWUUWYAFJHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromo-4-methylpyridin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(5-bromo-4-methylpyridin-2-yl)amino]ethanol
• Synonyms: 2-((5-Bromo-4-methylpyridin-2-yl)amino)ethanol; 2-[(5-Bromo-4-methyl-2-pyridinyl)amino]-1-ethanol

Database IDs

• CAS Number: 1219982-86-1
• MDL Number: MFCD13562416
• PubChem SID: 162054137
• PubChem CID: 53408834

CALCULATED PROPERTIES

• Acid pKa: 15.585776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9904433
• LogD (pH = 7.4): 1.4054003
• Log P: 1.414881
• Molar Refractivity: 53.3647 cm^3
• Polarizability: 19.513626 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%