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

• ChemBase ID: 48622
• Molecular Formular: C10H15BrN2O
• Molecular Mass: 259.1429
• Monoisotopic Mass: 258.03677511
• SMILES: c1(ncc(cc1C)Br)N(CCO)CC
• Canonical SMILES: OCCN(c1ncc(cc1C)Br)CC
• InChI: InChI=1S/C10H15BrN2O/c1-3-13(4-5-14)10-8(2)6-9(11)7-12-10/h6-7,14H,3-5H2,1-2H3
• InChIKey: YTBYSDZQHNGESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561916
• PubChem SID: 162053385
• PubChem CID: 53408828

CALCULATED PROPERTIES

• Acid pKa: 15.576595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2672172
• LogD (pH = 7.4): 2.4048584
• Log P: 2.4069548
• Molar Refractivity: 62.3481 cm^3
• Polarizability: 23.13797 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false