Chemical Properties of Pentazocine (CAS 359-83-1)

InChI

InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3

InChI Key

VOKSWYLNZZRQPF-UHFFFAOYSA-N

Formula

SMILES

CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C

Molecular Weight¹

285.42

CAS

359-83-1

Other Names

(.+/-.)-Pentazocine
(2R*,6R*,11R*)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol
1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol
2'-Hydroxy-5,9-dimethyl-2-(3,3-dimethylallyl)-6,7-benzomorphan
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-, (2R,6R,11R)-rel-
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-, (2«alpha»,6«alpha»,11R)-
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-, (2«alpha»,6«alpha»,11R*)-
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-, (2Â«alphaÂ»,6Â«alphaÂ»,11R)-
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-, (2Â«alphaÂ»,6Â«alphaÂ»,11R*)-
2-(3,3-Dimethylallyl)-2',2'-hydroxy-5,9-dimethyl-6,7-benzomorphan
2-(3,3-Dimethylallyl)cyclazocine
2-Dimethylallyl-5,9-dimethyl-2'-hydroxybenzomorphan
3-(3-Methyl-2-butenyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol
Fortalgesic
Fortalin
Fortral
II-C-2
KF-1820
L-pentazocine
Liticon
NIH 7958
NSC-107430
Pentagin
Pentazocaine
Pentazocin
Sosegon
Soseton
Sosigon
Talwan
Talwin
Win 20228
dl-2'-Hydroxy-5,9-dimethyl-2-(3,3-dimethylallyl)-6,7-benzomorphan
dl-pentazocine

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.

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Physical Properties

Property	Value	Unit	Source
ω	0.6349		Relay (1.0) Calculated Property
Δ_fG°	188.33	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-111.68	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	111.17	kJ/mol	Relay (1.0) Calculated Property
IE	7.43	eV	Relay (1.0) Calculated Property
log₁₀WS	-3.80		Aq. Solubility Prediction
logP_oct/wat	3.883		Crippen Calculated Property
McVol	244.640	ml/mol	McGowan Calculated Property
P_c	1929.80	kPa	Relay (1.0-beta) Calculated Property
I_np	[2246.00; 2286.00]
I_np	2280.00		NIST
I_np	2270.00		NIST
I_np	2260.00		NIST
I_np	2280.00		NIST
I_np	2246.00		NIST
I_np	2285.00		NIST
I_np	2262.00		NIST
I_np	2246.00		NIST
I_np	2270.00		NIST
I_np	2280.00		NIST
I_np	2286.00		NIST
I_np	2286.00		NIST
I_np	2262.00		NIST
I_np	2265.00		NIST
I_np	2275.00		NIST
I_np	2280.00		NIST
I_np	2262.00		NIST
I_np	2260.00		NIST
T_boil	646.20	K	Relay (1.0) Calculated Property
T_c	901.32	K	Relay (1.0) Calculated Property
T_fus	419.30	K	Aq. Solubility Prediction
V_c	0.850	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3-allyl-6,11-dimethyl-.

Levallorphan.

Racemorphan.

Levorphanol.

Dextrorphan.

Metazocine.

Pentazocine, trimethylsilyl ether.

Pentazocine TMS derivative.

Cyclazocine.

Phenomorphan.

Phenazocine.

Norlevorphanol.

Levorphanol, O-trimethylsilyl.

Levorphanol, trimethylsilyl ether.

Racemethorphan.

Find more compounds similar to Pentazocine.

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
Aqueous Solubility Prediction Method
McGowan Method
NIST Webbook

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