Chemical Properties of Buclizine (CAS 82-95-1)

InChI

InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3

InChI Key

MOYGZHXDRJNJEP-UHFFFAOYSA-N

Formula

C28H33ClN2

SMILES

CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1

Molecular Weight¹

433.03

CAS

82-95-1

Other Names

• Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[[4-(1,1-dimethylethyl)phenyl]methyl]-
• Piperazine, 1-(p-tert-butylbenzyl)-4-(p-chloro-«alpha»-phenylbenzyl)-
• Aphilan-R base
• AH 2526
• Buclifen
• Histabuticine
• Histabutizine
• Histabutyzine
• Vibazine
• 1-(p-tert-Butylbenzyl)-4-(p-chloro-«alpha»-phenylbenzyl)piperazine
• Hitabutyzyne
• Posdel
• Postafen

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7058		Relay (1.0) Calculated Property
ΔfG°	517.64	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	186.77	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	136.75	kJ/mol	Relay (1.0) Calculated Property
IE	7.98	eV	Relay (1.0) Calculated Property
log10WS	-6.17		Relay (1.0) Calculated Property
logPoct/wat	6.545		Crippen Calculated Property
McVol	355.440	ml/mol	McGowan Calculated Property
Pc	863.35	kPa	Relay (1.0-beta) Calculated Property
Inp	[3267.00; 3295.00]
Inp	3267.00		NIST
Inp	3285.00		NIST
Inp	3295.00		NIST
Inp	3290.00		NIST
Inp	3267.00		NIST
Inp	3267.00		NIST
Inp	3286.00		NIST
Tboil	748.47	K	Relay (1.0) Calculated Property
Tc	1042.60	K	Relay (1.0) Calculated Property
Tfus	380.63	K	Relay (1.0) Calculated Property
Vc	1.277	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Buclizine.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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