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

Name
2-(hydroxymethyl)-2-methylpentyl isopropyl-carbamate
EINECS 247-009-8
CAS No. 25462-17-3
Article Data8
CAS DataBase
Density 0.986 g/cm³
Solubility
Melting Point
Formula C₁₁H₂₃NO₃
Boiling Point 336.5 °C at 760 mmHg
Molecular Weight 217.309
Flash Point 157.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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);
PSA 58.56000
LogP 2.31060

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

Conditions	Yield
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

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

...Expand

: 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

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

: 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

Conditions	Yield
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

Conditions	Yield
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

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%

: 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

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;

: 75-44-5
phosgene

: 25462-17-3
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate

: 78-44-4
carisoprodol

Conditions

Conditions	Yield
(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

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

: 75-44-5
phosgene

: 25462-17-3
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate

: 124-40-3
dimethyl amine

: 92326-71-1
N,N-Dimethyl-N'-isopropyl-2-methyl-2-propyl-propandiol-(1.3)-dicarbamat

Conditions

Conditions	Yield
(i) PhNMe2, (ii) /BRN= 605257/; Multistep reaction;

...Expand

: 75-44-5
phosgene

: 25462-17-3
N-Mono-isopropyl-2-methyl-2-n-propylpropane-1,3-diol carbamate

: 74-89-5
methylamine

: 92168-78-0
N-Methyl-N'-isopropyl-2-methyl-2-propyl-propandiol-(1.3)-dicarbamat

Conditions

Conditions	Yield
(i) PhNMe2, (ii) /BRN= 741851/; Multistep reaction;

...Expand

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.

_{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.}

Product Name

2-(hydroxymethyl)-2-methylpentyl isopropyl-carbamate

Synthetic route

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

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