2-[(4-methylpiperazin-1-yl)methyl]pyridin-3-ol

• ChemBase ID: 71702
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: c1ccnc(c1O)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ncccc1O
• InChI: InChI=1S/C11H17N3O/c1-13-5-7-14(8-6-13)9-10-11(15)3-2-4-12-10/h2-4,15H,5-9H2,1H3
• InChIKey: VZIBJUXRABFUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpiperazin-1-yl)methyl]pyridin-3-ol
• IUPAC Traditional name: 2-[(4-methylpiperazin-1-yl)methyl]pyridin-3-ol
• Synonyms: 2-[(4-Methylpiperazin-1-yl)methyl]pyridin-3-ol

Database IDs

• PubChem SID: 162104009
• PubChem CID: 843644

CALCULATED PROPERTIES

• Acid pKa: 8.142673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0252352
• LogD (pH = 7.4): -0.36449295
• Log P: -0.22656275
• Molar Refractivity: 59.9526 cm^3
• Polarizability: 23.404587 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT