Chemical Properties of Arecoline (CAS 63-75-2)

InChI

InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3

InChI Key

HJJPJSXJAXAIPN-UHFFFAOYSA-N

Formula

SMILES

COC(=O)C1=CCCN(C)C1

Molecular Weight¹

155.19

CAS

63-75-2

Other Names

1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester
1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester
1-methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester
Arecaidine methyl ester
Arecaline
Arecholine
Arecolin
Arecoline base
Arekolin
Methyl 1,2,5,6-tetrahydro-1-methylnicotinate
Methyl N-methyl-1,2,5,6-tetrahydronicotinate
Methyl N-methyltetrahydronicotinate
Methylarecaiden
Methylarecaidine
N-Methyl-«delta»-tetrahydronicotinic acid methyl ester
N-Methyl-Â«deltaÂ»-tetrahydronicotinic acid methyl ester
N-Methyltetrahydronicotinic acid, methyl ester
N-Methyltetrahydropyridine-«beta»-carboxylic acid methyl ester
N-Methyltetrahydropyridine-Â«betaÂ»-carboxylic acid methyl ester
NSC 56321
Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester

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	0.4079		Relay (1.0) Calculated Property
Δ_fG°	-64.55	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-260.19	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	63.03	kJ/mol	Relay (1.0) Calculated Property
IE	8.77	eV	Relay (1.0) Calculated Property
log₁₀WS	0.81		Aq. Solubility Prediction
logP_oct/wat	0.421		Crippen Calculated Property
McVol	125.840	ml/mol	McGowan Calculated Property
P_c	3066.78	kPa	Relay (1.0-beta) Calculated Property
I_np	[1195.00; 1236.10]
I_np	1195.00		NIST
I_np	1236.10		NIST
T_boil	473.16	K	Relay (1.0) Calculated Property
T_c	676.32	K	Relay (1.0) Calculated Property
T_fus	281.98	K	Relay (1.0) Calculated Property
V_c	0.441	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Homoarecoline.

Guvacoline.

Guvacine ethyl ester.

Propyl 1,2,5,6-tetrahydropyridine-3-carboxylate.

Ecgonidine, methyl ester.

1-Methoxymethyl-1,2-dehydro-8«alpha»-pyrrolizidine.

Methyl 1-methyl-1,2,3,6-tetrahydropyridine-3-carboxylate.

9-(Butyryl-2-ene) supinidine.

[(1R,8R)-7-(Hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-4-hydroxy-3-methyl-but-2-enoate.

Isocreatonotine.

7,14-Methano-4H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-4-one, 2,3,7,7a,8,9,10,11,13,14-decahydro-, [7S-(7«alpha»,7a«beta»,14«alpha»)]-.

7-tigloylretronecine.

7-tigloylheliotridine.

Retusamine.

2-Butenoic acid, 2-methyl-, 2,3,5,7a-tetrahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl ester, [1S-[1«alpha»(Z),7a«alpha»]]-.

Find more compounds similar to Arecoline.

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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