CAS No.95715-87-0,TERT-BUTYL (R)-(+)-4-FORMYL-2,2-DIMETHYL-3-OXAZOLIDINECARBOXYLATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	95715-87-0
Name:	TERT-BUTYL (R)-(+)-4-FORMYL-2,2-DIMETHYL-3-OXAZOLIDINECARBOXYLATE
Article Data:	44

Formula:	C₁₁H₁₉NO₄
Molecular Weight:	229.276
Synonyms:	3-Oxazolidinecarboxylicacid, 4-formyl-2,2-dimethyl-, 1,1-dimethylethyl ester, (R)-;(4R)-4-Formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid tert-butyl ester;(R)-3-tert-Butoxycarbonyl-2,2-dimethyl-4-formyloxazolidine;(R)-4-Formyl-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester;(R)-Garner aldehyde;1,1-Dimethylethyl(R)-4-formyl-2,2-dimethyl-3-oxazolidinecarboxylate;ent-Garner's aldehyde;tert-Butyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-Butyl(R)-(+)-4-formyl-2,2-dimethyloxazolidine-3-carboxylate;tert-Butyl(R)-4-formyl-2,2-dimethyloxazolidine-3-carboxylate;
Density:	1.129 g/cm³
Boiling Point:	302.738 °C at 760 mmHg
Flash Point:	136.891 °C
Appearance:	Clear pale yellow oil
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	37/39-26-36
PSA:	55.84000
LogP:	1.49520

Synthetic route

: 108149-63-9, 108149-65-1
tert-butyl (4S)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

: 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine

Conditions

Conditions	Yield
Stage #1: tert-butyl (4S)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate With oxalyl dichloride In dichloromethane; dimethyl sulfoxide at -60 - -45℃; for 0.666667h; Inert atmosphere; Stage #2: With triethylamine In dichloromethane; dimethyl sulfoxide at -45℃; Inert atmosphere;	100%
With Dess-Martin periodane In dichloromethane for 2h; Ambient temperature;	93%
With Dess-Martin periodane; 1-butyl-3-methylimidazolium Tetrafluoroborate at 20℃; for 4h; Dess-Martin oxidation;	90%

: 167102-62-7
(R)-N,O-isopropylidenyl-2-(N-tert-butyloxycarbonylamino)-3-oxo-propanamide-N,O-dimethyl-hydroxyamine

: 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.5h;	100%
With lithium aluminium tetrahydride In 2-methyltetrahydrofuran at 0℃;	100%
With lithium aluminium tetrahydride In tetrahydrofuran for 2.33333h; Inert atmosphere; Cooling;	92%
With sodium bis(2-methoxyethoxy)aluminium dihydride In toluene at 0 - 30℃; for 3h;	100 g

: 108149-60-6, 95715-86-9
methyl [(4R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]carboxylate

: 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine

Conditions

Conditions	Yield
With diisobutylaluminium hydride In toluene at -60 - 0℃; for 2.5h;	95%
With diisobutylaluminium hydride In toluene at -78 - -70℃; for 4h; Inert atmosphere;	89%
With diisobutylaluminium hydride In toluene at -78℃; for 2h;	85%

: 660852-86-8
(4R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid

: 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine

Conditions

Conditions	Yield
With oxalyl dichloride; dimethyl sulfoxide; triethylamine In dichloromethane at -78 - 0℃; for 2h; Swern Oxidation;	85%

: 2,2-dimethyl-oxazole-3-carboxylic acid tert-butyl ester

: dicarbonylacetylacetonato rhodium (I)

A: 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine

B: 95715-87-0, 102308-32-7, 144070-30-4, 127589-93-9
tert-butyl 4-formyl-2,2-dimethyloxazolidine-3-carboxylate

Conditions

Conditions	Yield
With 2,2',2'',2'''-(1,2-phenylenebis((1R,3R)-tetrahydro-5,8-dioxo-1H-(1,2,4)diazaphospholo(1,2-a)pyridazine-2,1,3(3H)-triyl))tetrakis(N-(1S)-1-phenylethyl)-benzamide In tetrahydrofuran at 55℃; under 7240.26 Torr; for 72h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;	A 71% B n/a

...Expand

: 95715-86-9, 108149-60-6
(S)-2,2-dimethyl-oxazolidine-3,4-dicarboxylic acid 3-tert-butyl ester 4-methyl ester

: 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine

Conditions

Conditions	Yield
With diisobutylaluminium hydride In toluene at -80℃; for 4h; Automated synthesizer;	71%

: 312-84-5
D-Serine

: 24424-99-5
di-tert-butyl dicarbonate

: 77-76-9
2,2-dimethoxy-propane

: 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine

Conditions

Conditions	Yield
Multistep reaction;	51%

...Expand

: 108149-60-6, 95715-86-9
methyl [(4R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]carboxylate

A: 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine

B: 108149-63-9, 108149-65-1
tert-butyl (4S)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

Conditions

Conditions	Yield
With diisobutylaluminium hydride In toluene at -78℃;	A 40% B 8%

: 1,1-dimethylethyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

A: 102308-32-7
(4S)-4-formyl-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester

B: 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine

Conditions

Conditions	Yield
With oxalyl dichloride; dimethyl sulfoxide; triethylamine 1.) CH2Cl2, -78 deg C, 15 min, 2.) -78 deg C to r.t.; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;

: (R)-4-(1,2-Dihydroxy-ethyl)-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester

: 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine

Conditions

Conditions	Yield
With sodium periodate; silica gel In dichloromethane Ambient temperature; Yield given;

Raw Materials

312-84-5

Downstream Products

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Specification

The (R)-(+)-3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde, with the CAS registry number 95715-87-0, is also known as (+)-N-Boc-N,O-isopropylidene-D-serinal. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C₁₁H₁₉NO₄ and molecular weight is 229.27. Its IUPAC name is called tert-butyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate. This chemical is clear pale yellow oil.

Physical properties of (R)-(+)-3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.379; (4)ACD/LogD (pH 7.4): 1.379; (5)ACD/BCF (pH 5.5): 6.583; (6)ACD/BCF (pH 7.4): 6.583; (7)ACD/KOC (pH 5.5): 134.101; (8)ACD/KOC (pH 7.4): 134.101; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.5; (13)Molar Refractivity: 59.752 cm³; (14)Molar Volume: 202.994 cm³; (15)Surface Tension: 40.672 dyne/cm; (16)Density: 1.129 g/cm³; (17)Flash Point: 136.891 °C; (18)Enthalpy of Vaporization: 54.298 kJ/mol; (19)Boiling Point: 302.738 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(N(C(CO1)C=O)C(=O)OC(C)(C)C)C
(2)Isomeric SMILES: CC1(N([C@H](CO1)C=O)C(=O)OC(C)(C)C)C
(3)InChI: InChI=1S/C11H19NO4/c1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5/h6,8H,7H2,1-5H3/t8-/m0/s1
(4)InChIKey: PNJXYVJNOCLJLJ-QMMMGPOBSA-N