9H-fluoren-9-ylmethyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 41981
• Molecular Formular: C25H24N2O3
• Molecular Mass: 400.46966
• Monoisotopic Mass: 400.17869264
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)N1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H24N2O3/c28-19-11-9-18(10-12-19)26-13-15-27(16-14-26)25(29)30-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,24,28H,13-17H2
• InChIKey: YEHCAGOOHPLJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
• Synonyms: 9H-fluoren-9-ylmethyl 4-(4-hydroxyphenyl)tetrahydro-1(2H)-pyrazinecarboxylate; 9H-Fluoren-9-ylmethyl 4-(4-hydroxyphenyl)-tetrahydro-1(2H)-pyrazinecarboxylate; 9H-Fluoren-9-ylmethyl 4-(4-hydroxyphenyl)tetrahydro-1(2H)-pyrazinecarboxylate 95%

Database IDs

• MDL Number: MFCD06659575
• PubChem SID: 162046744
• PubChem CID: 2764210

CALCULATED PROPERTIES

• Acid pKa: 10.298334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6280627
• LogD (pH = 7.4): 4.6559734
• Log P: 4.65692
• Molar Refractivity: 117.4248 cm^3
• Polarizability: 45.96029 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 192 °C; 189-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%