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Cas Database

Name	Gefarnate	EINECS	200-121-0
CAS No.	51-77-4	Density	0.9 g/cm³
PSA	26.30000	LogP	8.42170
Solubility	N/A	Melting Point	25°C
Formula	C₂₇H₄₄O₂	Boiling Point	484.7 °C at 760 mmHg
Molecular Weight	400.645	Flash Point	93.4 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	4,8,12-Tetradecatrienoicacid, 5,9,13-trimethyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester, (4E,8E)-(9CI);4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-,3,7-dimethyl-2,6-octadienyl ester, (E,E,E)- (8CI);5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid 3,7-dimethyl-2,6-octadienylester;Alsanate;Arsanyl;DA 688;Gefanil;Gefarnil;Gefarnyl;Gefulcer;Geranyl farnesylacetate;Osteol;Salanil;Zackal;trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate;	Article Data	6

Gefarnate Synthetic route

: 106-24-1
Geraniol

: 6040-06-8
(4E,8E,12E)-5,9,13-trimethyl-4,8,12-tetradecatrienoic acid

: 51-77-4
gefarnate

Conditions

Conditions	Yield
With hydroquinone In 5,5-dimethyl-1,3-cyclohexadiene for 10h; Reflux;	99%

: 80868-14-0
(E)-Geranyl α-(E,E)-farnesyl-α-p-tolylsulfonylacetate

: 51-77-4
gefarnate

Conditions

Conditions	Yield
With disodium hydrogenphosphate; sodium amalgam In various solvent(s) for 25h; Ambient temperature;	73%

: 106-24-1
Geraniol

: 26732-80-9, 58456-68-1, 58456-69-2, 58456-70-5, 58456-71-6
(4E/Z,8E)-Farnesylmalonic diethyl ester

A: 30462-48-7
(4Z,8E)-Farnesylacetic acid geranyl ester

B: 51-77-4
gefarnate

Conditions

Conditions	Yield
at 185 - 190℃; for 8h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

: 106-24-1
Geraniol

: 51-77-4
gefarnate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 86 percent / Pyridine / diethyl ether / 4 h / 1 - 3 °C 2: 88 percent / dimethylformamide / 3 h / 55 - 60 °C 3: 1.) Sodium hydride / DMF 1.) r.t., 1.5 h, 2.) 30 h 4: 73 percent / Na/Hg, Na2HPO4 / various solvent(s) / 25 h / Ambient temperature View Scheme

: 24163-93-7, 24163-94-8, 56881-57-3, 6874-67-5, 28290-41-7
farnesyl bromide

: 51-77-4
gefarnate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) Sodium hydride / DMF 1.) r.t., 1.5 h, 2.) 30 h 2: 73 percent / Na/Hg, Na2HPO4 / various solvent(s) / 25 h / Ambient temperature View Scheme

: 60758-60-3
(E)-Geranyl chloroacetate

: 51-77-4
gefarnate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 88 percent / dimethylformamide / 3 h / 55 - 60 °C 2: 1.) Sodium hydride / DMF 1.) r.t., 1.5 h, 2.) 30 h 3: 73 percent / Na/Hg, Na2HPO4 / various solvent(s) / 25 h / Ambient temperature View Scheme

: 80868-13-9
(E)-Geranyl p-toluenesufonylacetate

: 51-77-4
gefarnate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) Sodium hydride / DMF 1.) r.t., 1.5 h, 2.) 30 h 2: 73 percent / Na/Hg, Na2HPO4 / various solvent(s) / 25 h / Ambient temperature View Scheme

Gefarnate Consensus Reports

Reported in EPA TSCA Inventory.

Gefarnate Specification

The CAS register number of Gefarnate is 51-77-4. It also can be called as (E,E,E)-5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid 3,7-dimethyl-2,6-octadienyl ester and the IUPAC name about this chemical is [(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate. The molecular formula about this chemical is C₂₇H₄₄O₂and the molecular weight is 400.64. Classification code about this chemical are Anti-ulcer agents, Drug / Therapeutic Agent, Gastrointestinal Agents. This chemical is a water insoluble terpene fatty acid and it can be used in the treatment of gastrointestinal ulcers, it facilitates the healing and function of mucosal tissue.

Physical properties about Gefarnate are: (1)ACD/LogP: 10.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.53; (4)ACD/LogD (pH 7.4): 10.53; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 15; (11)Polar Surface Area: 26.3Å²; (12)Index of Refraction: 1.489; (13)Molar Refractivity: 128.41 cm³; (14)Molar Volume: 444.7 cm³; (15)Polarizability: 50.9x10^-24cm³; (16)Surface Tension: 30.8 dyne/cm; (17)Enthalpy of Vaporization: 75.01 kJ/mol; (18)Boiling Point: 484.7 °C at 760 mmHg; (19)Vapour Pressure: 1.5E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC/C=C(/CC/C=C(\C)C)C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
(2)InChI: InChI=1/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
(3)InChIKey: ZPACYDRSPFRDHO-ROBAGEODBS
(4)Std. InChI: InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
(5)Std. InChIKey: ZPACYDRSPFRDHO-ROBAGEODSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intramuscular	> 13500mg/kg (13500mg/kg)		Drugs in Japan Vol. 6, Pg. 266, 1982.
mouse	LD50	intraperitoneal	> 4gm/kg (4000mg/kg)		Journal of Medicinal Chemistry. Vol. 6, Pg. 457, 1963.
mouse	LD50	intravenous	2821mg/kg (2821mg/kg)		Journal of Medicinal Chemistry. Vol. 6, Pg. 457, 1963.
mouse	LD50	oral	> 8gm/kg (8000mg/kg)		Journal of Medicinal Chemistry. Vol. 6, Pg. 457, 1963.
mouse	LD50	subcutaneous	> 13500mg/kg (13500mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 11, Pg. 373, 1969.
rat	LD50	intramuscular	> 13500mg/kg (13500mg/kg)		Drugs in Japan Vol. 6, Pg. 266, 1982.
rat	LD50	intravenous	2040mg/kg (2040mg/kg)		Drugs in Japan Vol. 6, Pg. 266, 1982.
rat	LD50	oral	> 9gm/kg (9000mg/kg)		Drugs in Japan Vol. 6, Pg. 266, 1982.
rat	LD50	subcutaneous	> 13500mg/kg (13500mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 11, Pg. 373, 1969.

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