4-[(5-bromopyridin-2-yl)amino]butan-2-ol

• ChemBase ID: 49486
• Molecular Formular: C9H13BrN2O
• Molecular Mass: 245.11632
• Monoisotopic Mass: 244.02112505
• SMILES: n1c(NCCC(O)C)ccc(c1)Br
• Canonical SMILES: CC(CCNc1ccc(cn1)Br)O
• InChI: InChI=1S/C9H13BrN2O/c1-7(13)4-5-11-9-3-2-8(10)6-12-9/h2-3,6-7,13H,4-5H2,1H3,(H,11,12)
• InChIKey: MEKCECWQVYWMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyridin-2-yl)amino]butan-2-ol
• IUPAC Traditional name: 4-[(5-bromopyridin-2-yl)amino]butan-2-ol
• Synonyms: 4-[(5-Bromo-2-pyridinyl)amino]-2-butanol

Database IDs

• MDL Number: MFCD13562490
• PubChem SID: 162054249
• PubChem CID: 53409963

CALCULATED PROPERTIES

• Acid pKa: 15.622636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2936511
• LogD (pH = 7.4): 1.3768158
• Log P: 1.3779944
• Molar Refractivity: 57.6077 cm^3
• Polarizability: 21.393982 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false