2-[methyl(pyridin-2-yl)amino]ethan-1-ol hydrobromide

• ChemBase ID: 30552
• Molecular Formular: C8H13BrN2O
• Molecular Mass: 233.10562
• Monoisotopic Mass: 232.02112505
• SMILES: c1(ncccc1)N(CCO)C.Br
• Canonical SMILES: OCCN(c1ccccn1)C.Br
• InChI: InChI=1S/C8H12N2O.BrH/c1-10(6-7-11)8-4-2-3-5-9-8;/h2-5,11H,6-7H2,1H3;1H
• InChIKey: IRKVLZIPUXRQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-2-yl)amino]ethan-1-ol hydrobromide
• IUPAC Traditional name: 2-[methyl(pyridin-2-yl)amino]ethanol hydrobromide
• Synonyms: 2-(Methyl-pyridin-2-yl-amino)-ethanol hydrobromide

Database IDs

• MDL Number: MFCD11506473
• PubChem SID: 160993859
• PubChem CID: 46736419

CALCULATED PROPERTIES

• Acid pKa: 15.577179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.124769434
• LogD (pH = 7.4): 0.722414
• Log P: 0.76797277
• Molar Refractivity: 44.9355 cm^3
• Polarizability: 16.711113 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