4-[(5-bromo-3-methylpyridin-2-yl)amino]butan-2-ol

• ChemBase ID: 49485
• Molecular Formular: C10H15BrN2O
• Molecular Mass: 259.1429
• Monoisotopic Mass: 258.03677511
• SMILES: n1c(c(cc(c1)Br)C)NCCC(O)C
• Canonical SMILES: CC(CCNc1ncc(cc1C)Br)O
• InChI: InChI=1S/C10H15BrN2O/c1-7-5-9(11)6-13-10(7)12-4-3-8(2)14/h5-6,8,14H,3-4H2,1-2H3,(H,12,13)
• InChIKey: IBSDEJWTXKQNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromo-3-methylpyridin-2-yl)amino]butan-2-ol
• IUPAC Traditional name: 4-[(5-bromo-3-methylpyridin-2-yl)amino]butan-2-ol
• Synonyms: 4-[(5-Bromo-3-methyl-2-pyridinyl)amino]-2-butanol

Database IDs

• MDL Number: MFCD13562489
• PubChem SID: 162054248
• PubChem CID: 53409964

CALCULATED PROPERTIES

• Acid pKa: 15.622635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6846738
• LogD (pH = 7.4): 1.8880272
• Log P: 1.8914158
• Molar Refractivity: 62.6489 cm^3
• Polarizability: 23.138613 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