Carisoprodol

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: