2-methyl-2-propyl-1,3-propanediol
N-isopropylformamide
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
Conditions | Yield |
---|---|
With dihydrogen peroxide; dicyclohexyl-carbodiimide at 30℃; for 4h; Temperature; Reagent/catalyst; | 82% |
3-methyl 3-n-propyl oxetane
carbon dioxide
isopropylamine
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
Conditions | Yield |
---|---|
With C49H74AlNO4; bis(triphenylphosphoranylidene)ammonium iodide In butanone at 100℃; under 7500.75 Torr; for 80h; Autoclave; Sealed tube; chemoselective reaction; | 48% |
5-Methyl-5-n-propyl-1,3-dioxan-2-one
isopropylamine
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
2-methyl-2-propyl-1,3-propanediol
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 1.) Na / 1.) toluene, 90 deg C, 30 min, 2.) toluene, 88-110 deg C 2: 5 h / Heating View Scheme | |
Multi-step reaction with 2 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 View Scheme |
5-Methyl-5-n-propyl-1,3-dioxan-2-one
isopropylamine hydrochloride
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
Conditions | Yield |
---|---|
With triethylamine at 90℃; for 2h; |
2-methyl-2-propyl-1,3-propanediol
Isopropyl isocyanate
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
Conditions | Yield |
---|---|
In water; toluene |
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
Trichloroacetyl isocyanate
carisoprodol
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% |
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
sodium isocyanate
carisoprodol
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; |
phosgene
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
carisoprodol
Conditions | Yield |
---|---|
(i) PhNMe2, (ii) NH3; Multistep reaction; |
thiophosgene
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
N-Isopropyl-<2-methyl-2-propyl-3-thiocarbamoyloxy-propyl>-carbamat
Conditions | Yield |
---|---|
(i) antipyrine, (ii) aq. NH3; Multistep reaction; |
phosgene
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
dimethyl amine
N,N-Dimethyl-N'-isopropyl-2-methyl-2-propyl-propandiol-(1.3)-dicarbamat
Conditions | Yield |
---|---|
(i) PhNMe2, (ii) /BRN= 605257/; Multistep reaction; |
phosgene
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate
methylamine
N-Methyl-N'-isopropyl-2-methyl-2-propyl-propandiol-(1.3)-dicarbamat
Conditions | Yield |
---|---|
(i) PhNMe2, (ii) /BRN= 741851/; Multistep reaction; |
This chemical is called Carbamic acid, N-(1-methylethyl)-, 2-(hydroxymethyl)-2-methylpentyl ester, and its CAS registry number is 25462-17-3. With the molecular formula of C11H23NO3, its molecular weight is 217.31. Additionally, its classification code is Drug / Therapeutic Agent.
Other characteristics of the Carbamic acid, N-(1-methylethyl)-, 2-(hydroxymethyl)-2-methylpentyl ester can be summarised as followings: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 23.85; (6)ACD/BCF (pH 7.4): 23.85; (7)ACD/KOC (pH 5.5): 336.98; (8)ACD/KOC (pH 7.4): 336.98; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 59.83 cm3; (15)Molar Volume: 220.3 cm3; (16)Polarizability: 23.72×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 0.986 g/cm3; (19)Flash Point: 157.3 °C; (20)Enthalpy of Vaporization: 67.15 kJ/mol; (21)Boiling Point: 336.5 °C at 760 mmHg; (22)Vapour Pressure: 7.7E-06 mmHg at 25°C.
Production method of this chemical: The Carbamic acid, N-(1-methylethyl)-, 2-(hydroxymethyl)-2-methylpentyl ester could be obtained by the reactants of 2-(hydroxymethyl)-2-methylpentyl isopropyl-carbamate and cyanic acid ; sodium cyanate. This reaction needs the reagent of HCl, and the solvent of CH2Cl2. The yield is 80 %. In addition, this reaction should be taken for 10 hours at the temperature of -2-2 °C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC(CCC)(CO)C)NC(C)C
2.InChI: InChI=1/C11H23NO3/c1-5-6-11(4,7-13)8-15-10(14)12-9(2)3/h9,13H,5-8H2,1-4H3,(H,12,14)
3.InChIKey: CYKYMRWEPMUFSS-UHFFFAOYAK
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | > 420mg/kg (420mg/kg) | AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)" | Journal of Medicinal Chemistry. Vol. 12, Pg. 462, 1969. |
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View