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990-73-8

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Basic Information
CAS No.: 990-73-8
Name: Fentanyl citrate
Article Data: 3
Molecular Structure:
Molecular Structure of 990-73-8 (Fentanyl citrate)
Formula: C22H28N2O.C6H8O7
Molecular Weight: 528.602
Synonyms: Fentanyl citrate (JP14/USP);Fentanyl dihydrogen citrate;Propanamide, N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)- (9CI);N-(1-Phenethyl-4-piperidinyl)propionanilide dihydrogen citrate;Sublimaze;2-hydroxypropane-1,2,3-tricarboxylic acid; N-(1-phenethyl-4-piperidyl)-N-phenyl-propanamide;Oralet (TN);Fentanila;Propanamide, N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1);Oralet;Fentanyl citrate [USAN:JAN];N-(1-Phenethyl-4-piperidyl)propionanilide citrate (1:1);N-(1-Phenethyl-4-piperidyl)propionanilide citrate;Duragesic;Durogesic;N-(1-Phenethyl-4-piperidinyl)-N-phenylpropionamide;N-(1-phenethyl-4-piperidyl)-N-phenyl-propanamide;R 5240;Fentanylum;Actiq;Sentonil;N-(1-Phenethyl-4-piperidyl)propionanilide;Phentanyl citrate;McN-JR-4263-49;Innovar;N-Phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide;N-(1-Phenethyl-4-piperidyl)propionanilide dihydrogen citrate;Fentaz;Fentanylum [INN-Latin];N-Phenethyl-4-(N-propionylanilino)piperidine;Propionanilide, N-(1-phenethyl-4-piperidyl)-, citrate (1:1);80832-90-2;McN-JR 4263;Leptanal;Propanamide,N-phenyl-N-[1-(2-phenylethyl)- 4-piperidinyl]-,2-hydroxy-1,2,3- propanetricarboxylate (1:1);SUBLIMAZE CITRATE;PHENTANYL CITRATE;N-(1-PHENETHYL-4-PIPERIDYL)-PROPION-ANILIDE CITRATE;PENTANYL;N-(1-PHENETHYL-4-PIPERIDYL)PROP-IONANILIDE DIHYDROGEN CITRATE;N-(1-PHENETHYL-4-PIPERIDINYL)PROPIONANILIDE DIHYDRO-GEN CITRATE;DEA No. 9801;Fentanil [DCIT];Propionanilide, N-(1-phenethyl-4-piperidyl)-;Fentanila [INN-Spanish];5-22-08-00049 (Beilstein Handbook Reference);
EINECS: 213-588-0
Melting Point: 153-156 °C
Boiling Point: 466.2 °C at 760 mmHg
Flash Point: 185.8 °C
Solubility: Soluble to 40 mM in Water
Appearance: White powder
Hazard Symbols: VeryT+, ToxicT, FlammableF
Risk Codes: 26/27/28-42/43-39/23/24/25-23/24/25-11
Safety: 7-16-36/37-45-36/37/39
Transport Information: UN 2811
PSA: 155.68000
LogP: 2.82610
Raw Materials
77-92-9
437-38-7
Downstream Products
437-38-7
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Specification

The IUPAC name of Phentanyl citrate is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-phenethylpiperidin-4-yl)-N-phenylpropanamide. With the CAS registry number 990-73-8 and EINECS 213-588-0, it is also named as N-(1-Phenethyl-4-piperidinyl)propionanilide dihydrogen citrate. The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals. It is white powder which is soluble in methanol and slightly soluble in chloroform. When heated to decomposition this chemical emits toxic fumes of NOx.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 23.4; (7)ACD/KOC (pH 5.5): 4.24; (8)ACD/KOC (pH 7.4): 136.78; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 23.55 Å2; (13)Enthalpy of Vaporization: 72.79 kJ/mol; (14)Vapour Pressure: 7.25E-09 mmHg at 25°C; (15)Rotatable Bond Count: 11; (16)Exact Mass: 528.247166; (17)MonoIsotopic Mass: 528.247166; (18)Topological Polar Surface Area: 156; (19)Heavy Atom Count: 38; (20)Complexity: 618.

Preparation of Phentanyl citrate: First, we can get Fentanyl alkali by phenylethylamine from the addition, cyclization, condensation, reduction and propionyl. And then, after the salting of Fentanyl alkali and citrate, we can get the product.

Uses of Phentanyl citrate: It is an analgesic for short time. Fentanyl is also used as an adjunct to general anesthetics, and as an anesthetic for induction and maintenance.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so people should keep away from sources of ignition. It is also toxic by inhalation, in contact with skin and if swallowed. What's more, it has danger of very serious irreversible effects. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) Keep container tightly closed.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)C(O)(CC(=O)O)CC(=O)O.O=C(N(c1ccccc1)C3CCN(CCc2ccccc2)CC3)CC
2. InChI:InChI=1/C22H28N2O.C6H8O7/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo intravenous 15ug/kg/7M-C (0.015mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: REGIDITY

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Anesthesiology. Vol. 78, Pg. 629, 1993.
 
mouse LD50 intraperitoneal 68400ug/kg (68.4mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 21, Pg. 535, 1979.
mouse LD50 intravenous 10100ug/kg (10.1mg/kg)   Drugs in Japan Vol. 6, Pg. 666, 1982.
mouse LD50 oral 368mg/kg (368mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 21, Pg. 535, 1979.
mouse LD50 subcutaneous 62mg/kg (62mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Toxicology and Applied Pharmacology. Vol. 6, Pg. 48, 1964.
rat LD50 intraperitoneal 2070ug/kg (2.07mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 21, Pg. 535, 1979.
rat LD50 intravenous 990ug/kg (0.99mg/kg)   Drugs in Japan Vol. 6, Pg. 666, 1982.
rat LD50 oral 18mg/kg (18mg/kg)   Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971.
rat LD50 subcutaneous 5460ug/kg (5.46mg/kg)   Drugs in Japan Vol. 6, Pg. 666, 1982.