Carisoprodol CAS#: 78-44-4; 凯望编码 (ChemWhat Code): 1411122

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Carisoprodol
IUPAC Name
分子结构structure of Carisoprodol CAS 78-44-4
CAS编号 78-44-4
EINECS Number201-118-7
MDL Number
别名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-
分子式C12H24N2O4
分子量260.330
InChIInChI=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 KeyOFZCIYFFPZCNJE-UHFFFAOYSA-N  
Canonical SMILESCCCC(C)(COC(=O)N)COC(=O)NC(C)C
Patent Information
Patent IDTitlePublication Date
US2010/76074CARBAMATE REDUCERS OF SKELETAL MUSCLE TENSION2010

Physical Data

AppearanceWhite crystalline powder
Melting Point, °C Solvent (Melting Point)
94.6
91 – 94
91 – 92aq. propan-2-ol
91 – 93benzene
Boiling Point, °C
160 – 170
250 – 252

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1500
COSY (Correlation Spectroscopy), Spectrum1H, 1Hchloroform-d175
HSQC (Heteronuclear Single Quantum Coherence), Spectrum1H, 13Cchloroform-d1
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bands, Spectrum
ATR (attenuated total reflectance), Bands, Spectrum
Bands, Spectrumneat (no solvent, solid phase)

Route of Synthesis (ROS)

Route of Synthesis (ROS) of carisoprodol-cas-78-44-4

ConditionsYield
With pyridine at 110℃; for 16h;72.5%

Safety and Hazards

No data available

Other Data

TransportationPreserve in tight container at room temperature,away from light
HS CodeNo available data
StoragePreserve in tight container at room temperature,away from light
Shelf Life4 years
Market Price
Druglikeness
Lipinski rules component
分子量260.334
logP2.105
HBA6
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)
90.65
Rotatable Bond (RotB)10
Matching Veber Rules2
Quantitative Results
1 of 80Comment (Pharmacological Data)Bioactivities present
ReferenceSchneider,G. et al.[Monatshefte fur Chemie, 1963, vol. 94, p. 426 – 433
2 of 80Comment (Pharmacological Data)Bioactivities present
ReferenceCurrent Patent Assignee: LABORATORIOS SILANES S.A. – EP1810674, 2007, A1
3 of 80Comment (Pharmacological Data)Bioactivities present
ReferenceIdentification and prediction of promiscuous aggregating inhibitors among known drugs
4 of 80Comment (Pharmacological Data)Bioactivities present
ReferenceImpairment 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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