2-[(5-bromopyridin-2-yl)(methyl)amino]ethan-1-ol

• ChemBase ID: 48646
• Molecular Formular: C8H11BrN2O
• Molecular Mass: 231.08974
• Monoisotopic Mass: 230.00547498
• SMILES: n1c(N(CCO)C)ccc(c1)Br
• Canonical SMILES: OCCN(c1ccc(cn1)Br)C
• InChI: InChI=1S/C8H11BrN2O/c1-11(4-5-12)8-3-2-7(9)6-10-8/h2-3,6,12H,4-5H2,1H3
• InChIKey: FWDPWBASDJULOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromopyridin-2-yl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(5-bromopyridin-2-yl)(methyl)amino]ethanol
• Synonyms: 2-[(5-Bromo-2-pyridinyl)methylamino]ethanol; 2-[(5-Bromopyridin-2-yl)methylamino]ethanol; 2-[(5-Bromo-2-pyridinyl)(methyl)amino]-1-ethanol

Database IDs

• CAS Number: 149806-47-3
• MDL Number: MFCD12024819
• PubChem SID: 162053409
• PubChem CID: 10657129

CALCULATED PROPERTIES

• Acid pKa: 15.577179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4790242
• LogD (pH = 7.4): 1.5359455
• Log P: 1.5367254
• Molar Refractivity: 52.5583 cm^3
• Polarizability: 19.58265 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethyl Acetate; Methanol
• Apperance: Pale-Yellow Liquid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false