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Basic Information
CAS No.: 51-05-8
Name: Procaine hydrochloride
Molecular Structure:
Molecular Structure of 51-05-8 (Procaine hydrochloride)
Formula: C13H20N2O2.HCl
Molecular Weight: 272.775
Synonyms: Benzoicacid, 4-amino-, 2-(diethylamino)ethyl ester, monohydrochloride (9CI);Allocaine;Anadolor;Anesthesol;Atoxicocaine;Cetain;Diethylaminoethanol 4-aminobenzoate hydrochloride;Ethocain;Ethocaine;Geriocaine;Gerovital H3;Irocaine;Isocain;Jenacaine;Kerocaine;Medaject;Naucain;Naucaine;Procaine hydrochloride;
EINECS: 200-077-2
Density: 1.1761 (rough estimate)
Melting Point: 155-156 °C(lit.)
Boiling Point: 373.6 °C at 760 mmHg
Flash Point: 179.8 °C
Solubility: soluble in water
Appearance: white crystalline powder
Hazard Symbols: ToxicT
Risk Codes: 25-43-36/37/38-23/24/25
Safety: 36/37/39-45-37/39-26
Transport Information: UN 2811 6.1/PG 3
PSA: 55.56000
LogP: 3.15060
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51-05-8

procaine hydrochloride

Conditions
ConditionsYield
at 20 - 100℃; Equilibrium constant;
...Expand
54-21-7

sodium salicylate

51-05-8

procaine hydrochloride

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procainium salicylate

Conditions
ConditionsYield
In water; acetone at 20℃;98%
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carbon dioxide

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procaine hydrochloride

procainium hydrocarbonate

Conditions
ConditionsYield
With sodium hydrogencarbonate In water at -4 - 0℃; under 760.051 Torr; Product distribution / selectivity;97.7%
529-44-2

myricetin

51-05-8

procaine hydrochloride

6,8-bis{p-[2-(diethylamino)ethoxycarbonyl]benzeneazo}-3,3',4',5,5',7-hexahydroxyflavone

Conditions
ConditionsYield
Stage #1: procaine hydrochloride With hydrogenchloride; sodium acetate; sodium nitrite In water Diazotization;
Stage #2: myricetin In ethanol; water at 25℃; Substitution;		95%
51-05-8

procaine hydrochloride

2-diethylaminoethyl 4-amino-3-chlorobenzoate

Conditions
ConditionsYield
With N-chloro-succinimide; 2,2,6,6-tetramethylpiperidin-1-oxoammonium trifluoromethanesulfonate In chloroform at 25℃; for 12h; Reagent/catalyst; Schlenk technique;95%
51-05-8

procaine hydrochloride

996-50-9

N,N-diethyl-1,1,1-trimethylsilanamine

76064-19-2

N,N'-Diethylaminoethyl-p-aminobenzoxytrimethylsilane

Conditions
ConditionsYield
With triethylamine for 2h; Heating;82%
51-05-8

procaine hydrochloride

31121-93-4

sodium 2-(4-isobutylphenyl)propionate

C13H20N2O2*C13H18O2

Conditions
ConditionsYield
In water at 20℃; for 2h;79.1%
13156-10-0

3-Acetyl-4,5,5-trimethyl-Δ3-butenolide

51-05-8

procaine hydrochloride

82814-30-0

4-[1-(4,5,5-Trimethyl-2-oxo-2,5-dihydro-furan-3-yl)-eth-(E)-ylideneamino]-benzoic acid 2-diethylamino-ethyl ester

Conditions
ConditionsYield
With sodium In ethanol for 4h; Heating;54.4%
517-23-7

3-acetyl-2-oxo-4,5-dihydrofuran

51-05-8

procaine hydrochloride

4-[1-(2-oxo-tetrahydro-[3]furyl)-ethylLiDenamino]-benzoic acid-(2-diethylamino-ethyl ester)

Conditions
ConditionsYield
at 150℃;
50-99-7

D-glucose

51-05-8

procaine hydrochloride

47593-05-5

4-β-D-glucopyranosylamino-benzoic acid-(2-diethylamino-ethyl ester)

Conditions
ConditionsYield
With ethanol
With water
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100-37-8
150-13-0
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Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Specification

The Pocaine hydrochloride is an organic compound with the formula C13H20N2O2.HCl. The IUPAC name of this chemical is 2-diethylaminoethyl 4-aminobenzoate hydrochloride. With the CAS registry number 51-05-8, it is also named as 4-Aminobenzoate de 2-(diéthylamino)éthyle chlorhydrate. The product's categories are Pharmaceutical; Sodium Channel. Besides, it is a white crystalline powder, which should be stored in a dark and closed place. It is a local anesthetic and used for pharmaceuticals.

Physical properties about Pocaine hydrochloride are:
(1)ACD/LogP: 2.36; (2)ACD/LogD (pH 5.5): -0.65; (3)ACD/LogD (pH 7.4): 0.52; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 6.67; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 32.78 Å2; (12)Flash Point: 179.8 °C; (13)Enthalpy of Vaporization: 62.09 kJ/mol; (14)Boiling Point: 373.6 °C at 760 mmHg; (15)Vapour Pressure: 8.84E-06 mmHg at 25°C.

When you are using Procaine hydrochloride, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCN(CC)CC)c1ccc(N)cc1.Cl
(2)InChI: InChI=1/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H
(3)InChIKey: HCBIBCJNVBAKAB-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H
(5)Std. InChIKey: HCBIBCJNVBAKAB-UHFFFAOYSA-N