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| CAS No.: | 112022-81-8 |
|---|---|
| Name: | (S)-3,3-Diphenyl-1-methylpyrrolidino[1,2-c]-1,3,2-oxazaborole |
| Molecular Structure: | |
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|
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| 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 |
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- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
- 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 | 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
- 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole
| 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 | 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 | 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 | Yield |
|---|---|
| In toluene at 20℃; for 0.6h; | |
| In toluene | |
| In toluene at 20 - 155℃; |
- 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 | Yield |
|---|---|
| In toluene for 4h; Heating / reflux; |
- 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 | 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 | 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
| 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% |
- 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
B
- 202530-97-0
(R)-2-pentyl-2-cyclopentenol
| Conditions | Yield |
|---|---|
| With hydrogenchloride In tetrahydrofuran; methanol; toluene | A n/a B 89% |
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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