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Basic Information

Molecular Structure:
CAS No.:	78-44-4
Name:	Carisoprodol
Article Data:	9

Formula:	C₁₂H₂₄N₂O₄
Molecular Weight:	260.334
Synonyms:	Carbamicacid, (1-methylethyl)-, 2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl ester(9CI);Carbamic acid, isopropyl-, 2-(hydroxymethyl)-2-methylpentyl estercarbamate (ester) (8CI);Carbamic acid, isopropyl-,2-(hydroxymethyl)-2-methylpentyl ester, carbamate (6CI);2-Methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate;Apesan;Atonalyt;Caprodat;Carisoma;Carisoprodate;Carisoprodatum;Domarax;Flexal;Isobamate;Isomeprobamate;Isoprotane;Isoprothane;Izoprotan;Mioril;N-Isopropyl-2-methyl-2-propyl-1,3-propanediol dicarbamate;NSC172124;Rela;Sanoma;Soma;Somalgit;Carisoprodol;
EINECS:	201-118-7
Density:	1.056 g/cm³
Melting Point:	92-92 oC
Boiling Point:	423.412 °C at 760 mmHg
Flash Point:	209.872 °C
Solubility:	slightly soluble in water and freely soluble in alcohol, chloroform and acetone
Appearance:	White powder.
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	36
PSA:	90.65000
LogP:	3.11390

Synthetic route

: 25462-17-3
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate

: 3019-71-4
Trichloroacetyl isocyanate

: 78-44-4
carisoprodol

Conditions

Conditions	Yield
Stage #1: N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate; Trichloroacetyl isocyanate In methanol; dichloromethane at 0 - 25℃; for 4h; Stage #2: With potassium carbonate In methanol; dichloromethane at 25℃; for 4h;	96%

: 25462-17-3
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate

: 917-61-3
sodium isocyanate

: 78-44-4
carisoprodol

Conditions

Conditions	Yield
With hydrogenchloride In dichloromethane at -2 - 2℃; for 10h;	80%
Stage #1: N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate; sodium isocyanate With hydrogenchloride In dichloromethane at 0℃; for 2.5h; Stage #2: With sodium hydrogencarbonate In dichloromethane pH=8;

: 75-44-5
phosgene

: 25462-17-3
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate

: 78-44-4
carisoprodol

Conditions

Conditions	Yield
(i) PhNMe2, (ii) NH3; Multistep reaction;

: 7148-50-7
5-Methyl-5-n-propyl-1,3-dioxan-2-one

: 78-44-4
carisoprodol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 5 h / Heating 2: 80 percent / HCl / CH2Cl2 / 10 h / -2 - 2 °C View Scheme
Multi-step reaction with 2 steps 2: (i) PhNMe2, (ii) NH3 View Scheme

: 78-26-2
2-methyl-2-propyl-1,3-propanediol

: 78-44-4
carisoprodol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 1.) Na / 1.) toluene, 90 deg C, 30 min, 2.) toluene, 88-110 deg C 2: 5 h / Heating 3: 80 percent / HCl / CH2Cl2 / 10 h / -2 - 2 °C View Scheme
Multi-step reaction with 3 steps 1.1: p-toluenesulfonyl chloride; n-butyllithium 1.2: 0 - 60 °C 2.1: C49H74AlNO4; bis(triphenylphosphoranylidene)ammonium iodide / butanone / 80 h / 100 °C / 7500.75 Torr / Autoclave; Sealed tube 3.1: dichloromethane; methanol / 4 h / 0 - 25 °C 3.2: 4 h / 25 °C View Scheme

: 13911-97-2
3-methyl 3-n-propyl oxetane

: 78-44-4
carisoprodol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: C49H74AlNO4; bis(triphenylphosphoranylidene)ammonium iodide / butanone / 80 h / 100 °C / 7500.75 Torr / Autoclave; Sealed tube 2.1: dichloromethane; methanol / 4 h / 0 - 25 °C 2.2: 4 h / 25 °C View Scheme

: 78-44-4
carisoprodol

: 110-82-7
cyclohexane

: C18H34N2O4

Conditions

Conditions	Yield
With di-tert-butyl peroxide; copper diacetate; 4,4'-di-tert-butyl-2,2'-bipyridine In acetonitrile at 25℃; for 12h; Inert atmosphere; Irradiation; chemoselective reaction;	60%

: 91-01-0
1,1-Diphenylmethanol

: 78-44-4
carisoprodol

: N-(Diphenylmethyl)-carisoprodol

: 78-44-4
carisoprodol

: 123-62-6
propionic acid anhydride

: 25648-91-3
N-Isopropyl-N'-propionyl-2-methyl-2-propyl-1,3-dicarbamoyloxy-propan

Conditions

Conditions	Yield
With sulfuric acid

: 50-00-0
formaldehyd

: 78-44-4
carisoprodol

: 109-89-7
diethylamine

: 25648-95-7
N-Isopropyl-N'-diaethylamino-methyl-2-methyl-2-propyl-1,3-dicarbamoyloxy-propan

Conditions

Conditions	Yield
(i), (ii) /BRN= 605268/; Multistep reaction;

...Expand

Raw Materials

25462-17-3

75-44-5

917-61-3

7148-50-7

78-26-2

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Specification

The Carisoprodol, with the CAS registry number 78-44-4, is also known as N-Isopropyl 2-methyl-2-propyl-1,3-propanediol dicarbamate. It belongs to the product categories of Active Pharmaceutical Ingredients; API intermediates; Isotope Labeled Compounds; Intermediates & Fine Chemicals; Pharmaceuticals; Muscle Relaxants; Neurobiology; Pharmacologicals; Aliphatics; Amines. Its EINECS number is 201-118-7. This chemical's molecular formula is C₁₂H₂₄N₂O₄ and molecular weight is 260.33. What's more, its systematic name is 2-[(Carbamoyloxy)methyl]-2-methylpentyl isopropylcarbamate. Its classification codes are: (1)Central Nervous System Agents; (2)Drug / Therapeutic Agent; (3)Muscle relaxants, central; (4)Neuromuscular Agents; (5)Peripheral Nervous System Agents; (6)Relaxant [skeletal muscle]; (7)Reproductive Effect; (8)Tumor data. This chemical is harmful if swallowed. When using it, you need wear suitable protective clothing. It is a centrally acting skeletal muscle relaxant whose mechanism of action is not completely understood but may be related to its sedative actions. It is used as an adjunct in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm.

Physical properties of Carisoprodol are:
(1)ACD/LogP: 2.099; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.10; (4)ACD/LogD (pH 7.4): 2.10; (5)ACD/BCF (pH 5.5): 23.18; (6)ACD/BCF (pH 7.4): 23.18; (7)ACD/KOC (pH 5.5): 330.23; (8)ACD/KOC (pH 7.4): 330.23; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 90.65 Å²; (13)Index of Refraction: 1.466; (14)Molar Refractivity: 68.247 cm³; (15)Molar Volume: 246.499 cm³; (16)Polarizability: 27.055×10^-24cm³; (17)Surface Tension: 37.14 dyne/cm; (18)Density: 1.056 g/cm³; (19)Flash Point: 209.872 °C; (20)Enthalpy of Vaporization: 67.774 kJ/mol; (21)Boiling Point: 423.412 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of Carisoprodol:
Carisoprodol can be prepared by 2-(hydroxymethyl)-2-methylpentyl isopropyl-carbamate and cyanic acid; sodium cyanate at the temperature of -2 - 2 °C. This reaction will need regent HCl and solvent CH₂Cl₂ with the reaction time of 10 hours. The yield is about 80%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(COC(=O)NC(C)C)(C)CCC)N
(2)Std. InChI: InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
(3)Std. InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N

The toxicity data of Carisoprodol is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	800mg/kg (800mg/kg)		Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 238, Pg. 92, 1960.
mouse	LD50	intravenous	165mg/kg (165mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Journal of Pharmacology and Experimental Therapeutics. Vol. 127, Pg. 66, 1959.
mouse	LD50	oral	1800mg/kg (1800mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 340, 1962.
rabbit	LD50	intravenous	124mg/kg (124mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: REGIDITY BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	International Journal of Neuropharmacology. Vol. 5, Pg. 305, 1966.
rat	LD50	intraperitoneal	450mg/kg (450mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE	Journal of Pharmacology and Experimental Therapeutics. Vol. 127, Pg. 66, 1959.
rat	LD50	intravenous	450mg/kg (450mg/kg)		Psychopharmacology Service Center, Bulletin. Vol. 2, Pg. 17, 1963.
rat	LD50	oral	1320mg/kg (1320mg/kg)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE	Journal of Pharmacology and Experimental Therapeutics. Vol. 127, Pg. 66, 1959.