2-[(5-bromo-3-methylpyridin-2-yl)amino]ethan-1-ol

• ChemBase ID: 49382
• Molecular Formular: C8H11BrN2O
• Molecular Mass: 231.08974
• Monoisotopic Mass: 230.00547498
• SMILES: n1c(c(cc(c1)Br)C)NCCO
• Canonical SMILES: OCCNc1ncc(cc1C)Br
• InChI: InChI=1S/C8H11BrN2O/c1-6-4-7(9)5-11-8(6)10-2-3-12/h4-5,12H,2-3H2,1H3,(H,10,11)
• InChIKey: OMNMRONWZSZONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromo-3-methylpyridin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(5-bromo-3-methylpyridin-2-yl)amino]ethanol
• Synonyms: 2-[(5-Bromo-3-methyl-2-pyridinyl)amino]-1-ethanol

Database IDs

• MDL Number: MFCD13562420
• PubChem SID: 162054145
• PubChem CID: 53408830

CALCULATED PROPERTIES

• Acid pKa: 15.585764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2160553
• LogD (pH = 7.4): 1.4116566
• Log P: 1.414881
• Molar Refractivity: 53.3647 cm^3
• Polarizability: 19.514048 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