[5-bromo-2-(4-methylpiperazin-1-yl)pyridin-3-yl]methanol

• ChemBase ID: 273939
• Molecular Formular: C11H16BrN3O
• Molecular Mass: 286.16824
• Monoisotopic Mass: 285.04767415
• SMILES: c1(c(cc(cn1)Br)CO)N1CCN(CC1)C
• Canonical SMILES: OCc1cc(Br)cnc1N1CCN(CC1)C
• InChI: InChI=1S/C11H16BrN3O/c1-14-2-4-15(5-3-14)11-9(8-16)6-10(12)7-13-11/h6-7,16H,2-5,8H2,1H3
• InChIKey: QAYSIIFYFBPFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-bromo-2-(4-methylpiperazin-1-yl)pyridin-3-yl]methanol
• IUPAC Traditional name: [5-bromo-2-(4-methylpiperazin-1-yl)pyridin-3-yl]methanol
• Synonyms: [5-bromo-2-(4-methylpiperazin-1-yl)pyridin-3-yl]methanol

Database IDs

• MDL Number: MFCD16159509
• PubChem SID: 164329849
• PubChem CID: 52332336

CALCULATED PROPERTIES

• Acid pKa: 14.544253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5168614
• LogD (pH = 7.4): 1.0416809
• Log P: 1.3065972
• Molar Refractivity: 69.132 cm^3
• Polarizability: 25.845749 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.571

Product Information

• Purity: 95%