6-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-2H-1,3-benzodioxol-5-ol

• ChemBase ID: 278315
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(c(cc2c(c1)OCO2)O)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: Oc1cc2OCOc2cc1CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H19N3O3/c21-15-10-17-16(22-12-23-17)9-13(15)11-19-5-7-20(8-6-19)14-1-3-18-4-2-14/h1-4,9-10,21H,5-8,11-12H2
• InChIKey: IHLFDUOBIXJQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-2H-1,3-benzodioxol-5-ol
• IUPAC Traditional name: 6-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-2H-1,3-benzodioxol-5-ol
• Synonyms: 6-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-2H-1,3-benzodioxol-5-ol

Database IDs

• MDL Number: MFCD13578203
• PubChem SID: 164334225
• PubChem CID: 9280210

CALCULATED PROPERTIES

• Acid pKa: 9.205322
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2734281
• LogD (pH = 7.4): 0.5119791
• Log P: 1.2724705
• Molar Refractivity: 86.7402 cm^3
• Polarizability: 33.23527 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.305

Product Information

• Purity: 95%