2,4-di-tert-butyl-6-({4-[(3,5-di-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl}methyl)phenol

• ChemBase ID: 297925
• Molecular Formular: C34H54N2O2
• Molecular Mass: 522.80476
• Monoisotopic Mass: 522.41852898
• SMILES: CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)CN1CCN(CC1)Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• Canonical SMILES: Oc1c(CN2CCN(CC2)Cc2cc(cc(c2O)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C34H54N2O2/c1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35-13-15-36(16-14-35)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12/h17-20,37-38H,13-16,21-22H2,1-12H3
• InChIKey: LAVRPTJDIGXPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butyl-6-({4-[(3,5-di-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl}methyl)phenol
• IUPAC Traditional name: 2,4-di-tert-butyl-6-({4-[(3,5-di-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl}methyl)phenol
• Synonyms: 1,4-Bis(2-hydroxy-3,5-di-tert-butylbenzyl)piperazine; 1,4-双(2-羟基-3,5-二-叔-丁基苄基)哌嗪

Database IDs

• CAS Number: 110546-20-8
• MDL Number: MFCD14156144
• PubChem SID: 180683456
• PubChem CID: 24854213

CALCULATED PROPERTIES

• Acid pKa: 9.370469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.10888
• LogD (pH = 7.4): 7.834651
• Log P: 8.689157
• Molar Refractivity: 163.8888 cm^3
• Polarizability: 63.717266 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%