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

• ChemBase ID: 117417
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: n1c(cc(c(c1)OC)O)CN1CCN(CC1)C
• Canonical SMILES: COc1cnc(cc1O)CN1CCN(CC1)C
• InChI: InChI=1S/C12H19N3O2/c1-14-3-5-15(6-4-14)9-10-7-11(16)12(17-2)8-13-10/h7-8H,3-6,9H2,1-2H3,(H,13,16)
• InChIKey: XVMNDQZURGZATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]pyridin-4-ol
• IUPAC Traditional name: 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]pyridin-4-ol
• Synonyms: 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]pyridin-4-ol

Database IDs

• MDL Number: MFCD16653138
• PubChem SID: 162102465
• PubChem CID: 33679511

CALCULATED PROPERTIES

• Acid pKa: 10.415246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1772215
• LogD (pH = 7.4): -0.4336519
• Log P: 0.16432504
• Molar Refractivity: 66.4158 cm^3
• Polarizability: 25.923872 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.109

Product Information

• Purity: 95+%