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

• ChemBase ID: 48617
• Molecular Formular: C9H13BrN2O
• Molecular Mass: 245.11632
• Monoisotopic Mass: 244.02112505
• SMILES: c1(ncc(cc1C)Br)N(CCO)C
• Canonical SMILES: OCCN(c1ncc(cc1C)Br)C
• InChI: InChI=1S/C9H13BrN2O/c1-7-5-8(10)6-11-9(7)12(2)3-4-13/h5-6,13H,3-4H2,1-2H3
• InChIKey: WFGFQTCIZIHBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561912
• PubChem SID: 162053380
• PubChem CID: 53408829

CALCULATED PROPERTIES

• Acid pKa: 15.577166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9016472
• LogD (pH = 7.4): 2.0478933
• Log P: 2.0501468
• Molar Refractivity: 57.5995 cm^3
• Polarizability: 21.323574 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false