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| CAS No.: | 4248-19-5 |
|---|---|
| Name: | tert-Butyl carbamate |
| Molecular Structure: | |
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|
|
| Formula: | C5H11NO2 |
| Molecular Weight: | 117.148 |
| Synonyms: | Carbamicacid, tert-butyl ester (6CI,7CI,8CI);Carbamic acid tert-butyl ester;NSC131089;O-tert-Butyl carbamate;N-T-Butoxycarbonyl-Amide; |
| EINECS: | 224-209-3 |
| Density: | 0.99 g/cm3 |
| Melting Point: | 105-108 °C(lit.) |
| Boiling Point: | 195.979 °C at 760 mmHg |
| Flash Point: | 82.407 °C |
| Solubility: | Soluble in methylene chloride, chloroform, and alcohols. Slightly soluble in petroleum ether and water. |
| Appearance: | White to slightly yellow needles |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36 |
| Safety: | 39-26 |
| PSA: | 52.32000 |
| LogP: | 1.58050 |
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di-tert-butyl dicarbonate
- 4248-19-5
tert-butyl carbamate
| Conditions | Yield |
|---|---|
| With ammonia In ethanol at 0 - 20℃; | 98% |
| With ammonium hydroxide In ethanol; water at -10 - 20℃; for 18.5833h; | 95% |
| With ammonia In methanol at 0 - 20℃; for 7h; | 94% |
| Conditions | Yield |
|---|---|
| With merrifield anchored iron(II)-anthra catalyst In 1,4-dioxane at 120℃; for 6.5h; | 81% |
| With cholin chloride ZnCl2; iron oxide at 130℃; for 6h; Green chemistry; | 69% |
- 70678-13-6
1,2-bis(1-isocyanato-1-methylethyl)diazene
- 75-65-0
tert-butyl alcohol
A
- 4248-19-5
tert-butyl carbamate
B
- 112700-85-3
5,5-dimethyl-Δ1-1,2,4-triazolin-3-one
| Conditions | Yield |
|---|---|
| for 22h; Heating; | A 29% B 74% |
| Conditions | Yield |
|---|---|
| With perchloric acid on silica gel at 20℃; for 0.75h; | 74% |
| With trifluoroacetic acid 2.) CH2Cl2; Multistep reaction; |
- 1330763-30-8
(4-aminotetrahydrofuran-3-yl)carbamic acid tert-butyl ester
- 335276-54-5
4-[(4-fluorophenyl)methyl]-cyclohexanone
A
- 335388-53-9
tert-butyl (3S,4S)-4-{[4-(4-fluorobenzyl)cyclohexyl]amino}tetrahydro-3-furanylcarbamate
B
- 4248-19-5
tert-butyl carbamate
| Conditions | Yield |
|---|---|
| With sodium tris(acetoxy)borohydride In methanol; dichloromethane; 1,2-dichloro-ethane | A 53% B n/a |
| Conditions | Yield |
|---|---|
| With para-dodecylbenzenesulfonic acid In neat (no solvent) at 60℃; for 0.5h; Green chemistry; | 52% |
| With DBSA at 60℃; for 1h; | |
| With DBSA at 60℃; for 1h; | |
| With DBSA at 60℃; for 1h; |
- 22288-78-4
Methyl 3-aminothiophene-2-carboxylate
- 24424-99-5
di-tert-butyl dicarbonate
- 4248-19-5
tert-butyl carbamate
| Conditions | Yield |
|---|---|
| With dmap In hexane; dichloromethane; ethyl acetate | 36% |
- 85535-53-1
Boc-Lys-NH2 hemioxalate
A
- 4248-19-5
tert-butyl carbamate
B
- 373-04-6
6-aminocaproic amide
C
- 85535-54-2
tert-butyl (S)-(6-amino-1-hydroxyhexan-2-yl)carbamate
| Conditions | Yield |
|---|---|
| With ammonia; sodium | A 14.7% B 22% C 20 % Chromat. |
| With ammonia; sodium Product distribution; | A 14.7% B 22% C 20 % Chromat. |
- 83351-75-1
tert-butyl (S)-(1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamate
A
- 4248-19-5
tert-butyl carbamate
B
- 23838-70-2
3-(4-hydroxyphenyl)propanoic acid amide
C
- 83345-46-4
N-(tert-butyloxycarbonyl)-L-tyrosinol
| Conditions | Yield |
|---|---|
| With sodium; ammonium chloride In ammonia | A 8% B 12% C n/a |
| Conditions | Yield |
|---|---|
| With ammonia; water | |
| With diiron nonacarbonyl In benzene |
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Specification
The tert-Butyl carbamate, with the CAS registry number 4248-19-5, is also known as Carbamic acid, 1,1-dimethylethyl ester. It belongs to the product categories of Protected Amino Acids; Pharmacetical. Its EINECS registry number is 224-209-3. This chemical's molecular formula is C5H11NO2 and molecular weight is 117.15. What's more, its systematic name is called 2-Methyl-2-propanyl carbamate. It should be stored in a cool, dry and well-ventilated place. This chemical can be prepared by tertiary butanol with sodium cyanate. This reaction needs reagent Trifluoroacetic acid and solvent benzene.
Physical properties about tert-Butyl carbamate are: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.57; (4)ACD/LogD (pH 7.4): 0.57; (5)ACD/BCF (pH 5.5): 1.60; (6)ACD/BCF (pH 7.4): 1.60; (7)ACD/KOC (pH 5.5): 48.66; (8)ACD/KOC (pH 7.4): 48.66; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12) Polar Surface Area: 52.32 Å2; (13)Index of Refraction: 1.429; (14)Molar Refractivity: 30.489 cm3; (15)Molar Volume: 118.277 cm3; (16)Polarizability: 12.087×10-24 cm3; (17)Surface Tension: 31.38 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 82.407 °C; (20)Enthalpy of Vaporization: 43.218 kJ/mol; (21)Boiling Point: 195.979 °C at 760 mmHg; (22)Vapour Pressure: 0.408 mmHg at 25 °C.
Uses of tert-Butyl carbamate: (1) it is used as organic synthetic reagent and pharmaceutical intermediates; (2) it is used to produce other chemicals. For example, it can react with Methallyl(phenyl)selenid to get N-(tert-butoxycarbonyl)-2-methyl-2-propenylamine. This reaction needs reagent diisopropylethylamine / N-chlorosuccinimide and solvent methanol at temperature of 0 °C. The yield is 92 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N
(2) InChI: InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)
(3) InChIKey: LFKDJXLFVYVEFG-UHFFFAOYSA-N