Welcome to LookChem.com Sign In|Join Free
  • or
Home > Products >  > 

Isopropylcarbamic acid 2-(hydroxymethyl)-2-methylpentyl este

Related Products

Hot Products

Name

Isopropylcarbamic acid 2-(hydroxymethyl)-2-methylpentyl este

EINECS 247-009-8
CAS No. 25462-17-3 Density 0.986 g/cm3
PSA 58.56000 LogP 2.31060
Solubility N/A Melting Point N/A
Formula C11H23NO3 Boiling Point 336.5 °C at 760 mmHg
Molecular Weight 217.309 Flash Point 157.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 25462-17-3 (2-(hydroxymethyl)-2-methylpentyl isopropyl-carbamate) Hazard Symbols N/A
Synonyms

Carbamicacid, isopropyl-, 2-(hydroxymethyl)-2-methylpentyl ester (6CI,7CI,8CI);1,3-Propanediol, 2-methyl-2-propyl-, mono(isopropylcarbamate) (8CI);Carbamicacid, (1-methylethyl)-, 2-(hydroxymethyl)-2-methylpentyl ester (9CI);

Article Data 8

Isopropylcarbamic acid 2-(hydroxymethyl)-2-methylpentyl este Synthetic route

78-26-2

2-methyl-2-propyl-1,3-propanediol

16741-46-1

N-isopropylformamide

25462-17-3

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

Conditions
ConditionsYield
With dihydrogen peroxide; dicyclohexyl-carbodiimide at 30℃; for 4h; Temperature; Reagent/catalyst;82%
13911-97-2

3-methyl 3-n-propyl oxetane

124-38-9

carbon dioxide

75-31-0

isopropylamine

25462-17-3

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

Conditions
ConditionsYield
With C49H74AlNO4; bis(triphenylphosphoranylidene)ammonium iodide In butanone at 100℃; under 7500.75 Torr; for 80h; Autoclave; Sealed tube; chemoselective reaction;48%
7148-50-7

5-Methyl-5-n-propyl-1,3-dioxan-2-one

75-31-0

isopropylamine

25462-17-3

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

78-26-2

2-methyl-2-propyl-1,3-propanediol

25462-17-3

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

Conditions
ConditionsYield
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
7148-50-7

5-Methyl-5-n-propyl-1,3-dioxan-2-one

15572-56-2

isopropylamine hydrochloride

25462-17-3

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

Conditions
ConditionsYield
With triethylamine at 90℃; for 2h;
78-26-2

2-methyl-2-propyl-1,3-propanediol

1795-48-8

Isopropyl isocyanate

25462-17-3

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

Conditions
ConditionsYield
In water; toluene
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
(i) PhNMe2, (ii) NH3; Multistep reaction;
463-71-8

thiophosgene

25462-17-3

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

1444-06-0

N-Isopropyl-<2-methyl-2-propyl-3-thiocarbamoyloxy-propyl>-carbamat

Conditions
ConditionsYield
(i) antipyrine, (ii) aq. NH3; Multistep reaction;

Isopropylcarbamic acid 2-(hydroxymethyl)-2-methylpentyl este Specification

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.

Post a RFQ

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

1

What can I do for you?
Get Best Price

Get Best Price for 25462-17-3