Carisoprodol CAS#: 78-44-4; ChemWhat Code: 1411122
Identification
| Product Name | Carisoprodol |
| IUPAC Name | |
| Molecular Structure |  |
| CAS Registry Number | 78-44-4 |
| EINECS Number | 201-118-7 |
| MDL Number | |
| Synonyms | carisoprodol 78-44-4 Isomeprobamate Carisoprodate SOMA Carisoprodatum Carisoma Isobamate Isoprotane Isoprothane Sanoma Isopropyl meprobamate Atonalyt Flexartal Miolisodal Mioratrina Skutamil Somalgit Apesan Arusal Flexal Mioril Nospasm Relasom Somanil RELA Carlsoprol Brianil Calenfa Caprodat Carisol Carlsodol Carlsoma Carsodal Diolene Domarax Isoprotan Izoprotan Mediquil Mioriodol Somadril Stialgin Carisoprodolum Carsodol Carisoprodolum [INN-Latin] Tonolyt isopropyl meprobamate NCI-C56235 SCH 7307 Miolisodol Flexartel CB 8019 Carisoprodol civ 2-Methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate [2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate (1-Methylethyl)carbamic acid 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester NSC-172124 Isopropylcarbamic acid, ester with 2-(hydroxymethyl)-2-methylpentyl carbamate MLS000028401 CHEBI:3419 Artifar Caridolin Chinchen Fibrosona Flexagilt Flexagit Flexidon Listaflex Meprodat Neotica Muslax Scutamil-C Carbamic acid, ester with 2-methyl-2-propyl-1,3-propanediol isopropylcarbamate Carbamic acid, (1-methylethyl)-, 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester Carbamic acid, isopropyl-, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester) NCGC00015278-09 SMR000058433 21925K482H (+-)-2-Methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate Carbamic acid, (1-methylethyl)-, 2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl ester Isopropylmeprobamate 2-((Carbamoyloxy)methyl)-2-methylpentyl isopropylcarbamate 2-methyl-2-propyltrimethylene carbamate isopropylcarbamate Carisoprodolo [DCIT] N-isopropy-2-methyl-2-propyl-1,3-propanediol dicarbamate Carisoprodolo Prazolamine Carbamic acid 2-isopropylcarbamoyloxymethyl-2-methyl-pentyl ester (+/-)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate Carbamic acid, ester with 2-(hydroxymethyl)-2-methylpentylisopropyl carbamate CCRIS 4764 HSDB 3021 SR-01000000076 EINECS 201-118-7 NSC 172124 BRN 1791537 Carisoprodol [USP:INN:BAN] 2-{[(aminocarbonyl)oxy]methyl}-2-methylpentyl isopropylcarbamate CAS- |
| Molecular Formula | C12H24N2O4 |
| Molecular Weight | 260.330 |
| 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) |
| InChI Key | OFZCIYFFPZCNJE-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(C)(COC(=O)N)COC(=O)NC(C)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2010/76074 | CARBAMATE REDUCERS OF SKELETAL MUSCLE TENSION | 2010 |
Physical Data
| Appearance | White crystalline powder |
| Melting Point, °C | Solvent (Melting Point) |
| 94.6 | |
| 91 – 94 | |
| 91 – 92 | aq. propan-2-ol |
| 91 – 93 | benzene |
| Boiling Point, °C |
| 160 – 170 |
| 250 – 252 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 500 |
| COSY (Correlation Spectroscopy), Spectrum | 1H, 1H | chloroform-d1 | 75 |
| HSQC (Heteronuclear Single Quantum Coherence), Spectrum | 1H, 13C | chloroform-d1 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands, Spectrum | |
| ATR (attenuated total reflectance), Bands, Spectrum | |
| Bands, Spectrum | neat (no solvent, solid phase) |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of carisoprodol-cas-78-44-4
| Conditions | Yield |
| With pyridine at 110℃; for 16h; | 72.5% |
Safety and Hazards
| No data available |
Other Data
| Transportation | Preserve in tight container at room temperature,away from light |
| HS Code | No available data |
| Storage | Preserve in tight container at room temperature,away from light |
| Shelf Life | 4 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 260.334 |
| logP | 2.105 |
| HBA | 6 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 90.65 |
| Rotatable Bond (RotB) | 10 |
| Matching Veber Rules | 2 |
| Quantitative Results | ||
| 1 of 80 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Schneider,G. et al.[Monatshefte fur Chemie, 1963, vol. 94, p. 426 – 433 | |
| 2 of 80 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Current Patent Assignee: LABORATORIOS SILANES S.A. – EP1810674, 2007, A1 | |
| 3 of 80 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Identification and prediction of promiscuous aggregating inhibitors among known drugs | |
| 4 of 80 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Impairment related to blood amphetamine and/or methamphetamine concentrations in suspected drugged drivers |
| Use Pattern |
| 3-Aminopyridine CAS#: 462-08-8 is an intermediate in pesticides and dyes; pesticide raw materials; analytical reagents. |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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