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CAS No.: | 194032-32-1 |
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Name: | (S)-1-Boc-2-methyl-[1,4]diazepane |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C11H22N2O2 |
Molecular Weight: | 214.308 |
Synonyms: | 2-Methyl-2-propanyl (2S)-2-methyl-1,4-diazepane-1-carboxylate; |
EINECS: | 1592732-453-0 |
Density: | 0.981 g/cm3 |
Boiling Point: | 288.33 °C at 760 mmHg |
Flash Point: | 128.177 °C |
Appearance: | Yellow Oil |
PSA: | 41.57000 |
LogP: | 1.87200 |
tert-butyl (S)-3-methyl-4-[(2-nitrophenyl)sulfonyl]-1,4-diazepane-1-carboxylate
(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate
Conditions | Yield |
---|---|
With potassium carbonate; thiophenol In acetonitrile at 20℃; for 18h; Inert atmosphere; Large scale; | 86% |
With potassium carbonate; thiophenol In acetonitrile at 20℃; for 24h; | 85.7% |
(S)-1-benzyl 4-tert-butyl 2-methyl-1,4-diazepane-1,4-dicarboxylate
(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate
Conditions | Yield |
---|---|
With palladium 10% on activated carbon; hydrogen In methanol; mineral oil at 20℃; for 19h; Inert atmosphere; | 60.7% |
tert-butyl (S)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate
Conditions | Yield |
---|---|
With hydrogen; palladium dihydroxide In methanol; ethyl acetate |
di-tert-butyl dicarbonate
(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: potassium carbonate / water; ethanol / Inert atmosphere; Large scale 2: potassium carbonate; thiophenol / acetonitrile / 18 h / 20 °C / Inert atmosphere; Large scale View Scheme |
(S)-tert-butyl 3-hydroxypropyl(2-(2-nitrophenylsulfonylamide)propyl)carbamate
(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 9 h / 5 - 20 °C / Inert atmosphere; Large scale 2: potassium carbonate; thiophenol / acetonitrile / 24 h / 20 °C View Scheme |
(S)-N-{1-[(3-hydroxypropyl)amino]propan-2-yl}-2-nitrobenzenesulfonamide
(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 16 h / 5 - 20 °C / Inert atmosphere 2: hydrogenchloride / water; ethyl acetate / pH 4 / Large scale 3: potassium carbonate / water; ethanol / 5 h / 5 °C / Large scale 4: potassium carbonate; thiophenol / acetonitrile / 24 h / 20 °C View Scheme |
4-fluoroisoquinoline-5-sulfonyl chloride hydrochloride
(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate
(S)-tert-butyl 4-[(4-fluoroisoquinoline-5-yl)sulfonyl]-3-methyl-1,4-diazepane-1-carboxylate
Conditions | Yield |
---|---|
With triethylamine In acetonitrile for 2h; Solvent; Time; Temperature; Inert atmosphere; Cooling with ice; Large scale; | 100% |
4-fluoroisoquinoline-5-sulfonyl chloride hydrochloride
(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate
4-fluoro-5-[[(2S)-hexahydro-2-methyl-1H-1,4-diazepin-1-yl]sulfonyl]isoquinoline hydrochloride
Conditions | Yield |
---|---|
With triethylamine In tetrahydrofuran at 0℃; for 2h; | 97% |
2-(2H-1,2,3-triazol-2-yl)benzoic acid
(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate
tert-butyl (S)-3-methyl-4-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-1,4-diazepane-1-carboxylate
Conditions | Yield |
---|---|
With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In N,N-dimethyl-formamide at 50℃; |
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The CAS registry number of (S)-1-Boc-2-methyl-[1,4]diazepane is 194032-32-1. It belongs to the product category of Chiral Reagents. This chemical's molecular formula is C11H22N2O2 and molecular weight is 214.3. What's more, its systematic name is called 2-Methyl-2-propanyl (2S)-2-methyl-1,4-diazepane-1-carboxylate.
Physical properties about (S)-1-Boc-2-methyl-[1,4]diazepane are: (1)ACD/LogP: 1.827; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.23; (4)ACD/LogD (pH 7.4): -0.31; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.72; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.57 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 59.496 cm3; (15)Molar Volume: 218.461 cm3; (16)Polarizability: 23.586×10-24cm3; (17)Surface Tension: 30.97 dyne/cm; (18)Density: 0.981 g/cm3; (19)Flash Point: 128.177 °C; (20)Enthalpy of Vaporization: 52.756 kJ/mol; (21)Boiling Point: 288.33 °C at 760 mmHg; (22)Vapour Pressure: 0.0020 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: C[C@H]1CNCCCN1C(=O)OC(C)(C)C
(2) InChI: InChI=1S/C11H22N2O2/c1-9-8-12-6-5-7-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
(3) InChIKey: FPUHWSHGYILARO-VIFPVBQESA-N