CAS No.112022-81-8,(S)-3,3-Diphenyl-1-methylpyrrolidino[1,2-c]-1,3,2-oxazaborole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	112022-81-8
Name:	(S)-3,3-Diphenyl-1-methylpyrrolidino[1,2-c]-1,3,2-oxazaborole
Article Data:	18

Formula:	C₁₈H₂₀BNO
Molecular Weight:	277.174
Synonyms:	1H,3H-Pyrrolo[1,2-c][1,3,2]oxazaborole,tetrahydro-1-methyl-3,3-diphenyl-, (S)-;(S)-3,3-Diphenyl-1-methylpyrrolidino[1,2-c]-1,3,2-oxazaborole;(S)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole;(3aS)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole;
EINECS:	-0
Density:	1.12 g/cm³
Melting Point:	115-117 °C
Boiling Point:	377.544 °C at 760 mmHg
Flash Point:	182.133 °C
Solubility:	Hydrolyzes in water.
Appearance:	white or cream white solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
Transport Information:	UN 1294 3/PG 2
PSA:	12.47000
LogP:	3.48070

Synthetic route

: 151293-60-6
methylbis(diisopropylamino)borane

: 22348-32-9
(R)-α,α-diphenylprolinol

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Conditions

Conditions	Yield
In tetrahydrofuran; toluene reflux for 30 min; solvents are removed;	89%

: 22348-32-9, 63401-04-7, 112022-88-5, 112068-01-6
(S)-diphenylprolinol

: methylboronic acid

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Conditions

Conditions	Yield
In toluene byproducts: H2O; refluxing of pyrrolidine deriv. and methylboronic acid in toluene for 3 h; evapn. of solvent in vac.;	86%
With 4 A molecular sieve In toluene byproducts: H2O; react. of pyrrolidine deriv. and methylboronic acid in toluene at 23°C in presence of molecular sieves within 1,5 h; evapn. of solvent in vac.;	86%

: 13061-96-6
dihydroxy-methyl-borane

: 22348-32-9
(R)-α,α-diphenylprolinol

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Conditions

Conditions	Yield
In n-heptane at 40℃; Solvent; Temperature; Inert atmosphere; Reflux; Large scale;	83%

: 22348-32-9, 63401-04-7, 112022-88-5, 112068-01-6
(S)-diphenylprolinol

: 13061-96-6
dihydroxy-methyl-borane

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Conditions

Conditions	Yield
In toluene for 3h; Heating;
With 4 A molecular sieve In toluene for 15h; Heating;
In toluene for 14h; Cyclization; Heating;

: 22348-32-9, 63401-04-7, 112022-88-5, 112068-01-6
(S)-diphenylprolinol

: 823-96-1
Trimethylboroxine

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Conditions

Conditions	Yield
In toluene at 20℃; for 0.6h;
In toluene
In toluene at 20 - 155℃;

: C22H30BNO2

: 86595-28-0
methyldi-n-butoxyborane

A: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

B: 71-36-3
butan-1-ol

Conditions

Conditions	Yield
In toluene for 4h; Heating / reflux;

...Expand

: 149915-80-0
6-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

: 895534-20-0
(R)-6-phenylsulfanyl-1,2,3,4-tetrahydro-naphthalen-1-ol

Conditions

Conditions	Yield
Stage #1: 6-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one; (S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole With borane N,N-diethylaniline complex In toluene at 30 - 32℃; for 3h; Stage #2: With hydrogenchloride; methanol; water In toluene for 0.666667h;	98%

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

: 302912-29-4
2,2,2-trifluoro-1-(1,1'-biphenyl-2-yl)ethanone

: 945978-45-0
1-([1,1'-biphenyl]-2-yl)-2,2,2-trifluoroethan-1-ol

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran; toluene	96%
With hydrogenchloride In tetrahydrofuran; toluene	96%

: 13292-87-0
dimethyl sulfide borane

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

: (3aS)-1-methyl-3, 3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole borane complex

Conditions

Conditions	Yield
In toluene vac. transferring of toluene onto (S)-2-methyl-CBS-oxazaborolidine; addn. of BH3*SMe2 by syringe at -78°C; stirring at room temp. for 2 hand then at -10°C for 5 h; vac. transferring of pentane; pptn., filtration, washing with pentane; removal of volatiles in vac., drying overnight;	91%

BH3.S(CH3)2: BH3.S(CH3)2

: (S)-oxazaborolidine

: 60-29-7
diethyl ether

: 25564-22-1
2-pentyl-2-cyclopenten-1-one

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

A: (+)-(1R)-2-pentyl-1-cyclopenten-1-ol

B: 202530-97-0
(R)-2-pentyl-2-cyclopentenol

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran; methanol; toluene	A n/a B 89%

...Expand

Raw Materials

13061-96-6

823-96-1

22348-32-9

Downstream Products

18511-62-1

Total:136 Page 1 of 4 1 2 3 4 Next>>

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Specification

The (S)-2-Methyl-CBS-oxazaborolidine, with the CAS registry number 112022-81-8, is also known as (S)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole. It belongs to the product categories of API intermediates; Asymmetric Synthesis; B (Classes of Boron Compounds); B-Bromocatecholborane, etc.; Synthetic Organic Chemistry; Asymmetric Synthesis; Chiral Catalysts, Ligands, and Reagents; Reduction; Organic or inorganic borate. This chemical's molecular formula is C₁₈H₂₀BNO and molecular weight is 277.17. What's more, its systematic name is (3aS)-1-Methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborole. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides and air.

Physical properties of (S)-2-Methyl-CBS-oxazaborolidine are: (1)#H bond acceptors: 2; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 12.47 Å²; (5)Index of Refraction: 1.599; (6)Molar Refractivity: 84.241 cm³; (7)Molar Volume: 246.584 cm³; (8)Polarizability: 33.396×10^-24cm³; (9)Surface Tension: 43.68 dyne/cm; (10)Density: 1.124 g/cm³; (11)Flash Point: 182.133 °C; (12)Enthalpy of Vaporization: 62.533 kJ/mol; (13)Boiling Point: 377.544 °C at 760 mmHg; (14)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
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.

You can still convert the following datas into molecular structure:
(1)SMILES: O2B(N1CCC[C@H]1C2(c3ccccc3)c4ccccc4)C
(2)Std. InChI: InChI=1S/C18H20BNO/c1-19-20-14-8-13-17(20)18(21-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17H,8,13-14H2,1H3/t17-/m0/s1
(3)Std. InChIKey: VMKAFJQFKBASMU-KRWDZBQOSA-N

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