1-[(4-tert-butylphenyl)methyl]piperazine

• ChemBase ID: 144491
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: CC(C)(C)c1ccc(cc1)CN1CCNCC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCNCC1)(C)C
• InChI: InChI=1S/C15H24N2/c1-15(2,3)14-6-4-13(5-7-14)12-17-10-8-16-9-11-17/h4-7,16H,8-12H2,1-3H3
• InChIKey: UQLCETYSARZZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-tert-butylphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-tert-butylphenyl)methyl]piperazine
• Synonyms: 1-(4-tert-Butylbenzyl)piperazine; 1-(4-(tert-Butyl)benzyl)piperazine; 1-(4-叔丁基苄基)哌嗪

Database IDs

• CAS Number: 956-61-6
• MDL Number: MFCD00082594
• PubChem SID: 162238705; 24883732
• PubChem CID: 2735657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.32995966
• LogD (pH = 7.4): 1.0202836
• Log P: 2.9237704
• Molar Refractivity: 74.022 cm^3
• Polarizability: 29.210268 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C15H24N2

DETAILS

Sigma Aldrich - 650129

Packaging
1, 5 g in glass bottle