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(S)-1-Boc-2-methyl-[1,4]diazepane
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Name

(S)-1-Boc-2-methyl-[1,4]diazepane

 EINECS 1592732-453-0
CAS No. 194032-32-1 Density 0.981 g/cm3
PSA 41.57000 LogP 1.87200
Solubility N/A Melting Point N/A
Formula C11H22N2O2 Boiling Point 288.33 °C at 760 mmHg
Molecular Weight 214.308 Flash Point 128.177 °C
Transport Information N/A Appearance Yellow Oil
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 194032-32-1 ((S)-1-Boc-2-methyl-[1,4]diazepane) Hazard Symbols N/A
Synonyms

2-Methyl-2-propanyl (2S)-2-methyl-1,4-diazepane-1-carboxylate;

Article Data 4

(S)-1-Boc-2-methyl-[1,4]diazepane Synthetic route

949109-36-8

tert-butyl (S)-3-methyl-4-[(2-nitrophenyl)sulfonyl]-1,4-diazepane-1-carboxylate

194032-32-1

(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate

Conditions
ConditionsYield
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%
1360538-91-5

(S)-1-benzyl 4-tert-butyl 2-methyl-1,4-diazepane-1,4-dicarboxylate

194032-32-1

(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In methanol; mineral oil at 20℃; for 19h; Inert atmosphere;60.7%
1001401-71-3

tert-butyl (S)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate

194032-32-1

(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate

Conditions
ConditionsYield
With hydrogen; palladium dihydroxide In methanol; ethyl acetate
24424-99-5

di-tert-butyl dicarbonate

194032-32-1

(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate

Conditions
ConditionsYield
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
949109-35-7

(S)-tert-butyl 3-hydroxypropyl(2-(2-nitrophenylsulfonylamide)propyl)carbamate

194032-32-1

(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate

Conditions
ConditionsYield
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
1360538-87-9

(S)-N-{1-[(3-hydroxypropyl)amino]propan-2-yl}-2-nitrobenzenesulfonamide

194032-32-1

(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate

Conditions
ConditionsYield
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
906820-08-4

4-fluoroisoquinoline-5-sulfonyl chloride hydrochloride

194032-32-1

(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate

1360538-86-8

(S)-tert-butyl 4-[(4-fluoroisoquinoline-5-yl)sulfonyl]-3-methyl-1,4-diazepane-1-carboxylate

Conditions
ConditionsYield
With triethylamine In acetonitrile for 2h; Solvent; Time; Temperature; Inert atmosphere; Cooling with ice; Large scale;100%
906820-08-4

4-fluoroisoquinoline-5-sulfonyl chloride hydrochloride

194032-32-1

(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate

223644-02-8

4-fluoro-5-[[(2S)-hexahydro-2-methyl-1H-1,4-diazepin-1-yl]sulfonyl]isoquinoline hydrochloride

Conditions
ConditionsYield
With triethylamine In tetrahydrofuran at 0℃; for 2h;97%
1001401-62-2

2-(2H-1,2,3-triazol-2-yl)benzoic acid

194032-32-1

(S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate

1001401-72-4

tert-butyl (S)-3-methyl-4-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-1,4-diazepane-1-carboxylate

Conditions
ConditionsYield
With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In N,N-dimethyl-formamide at 50℃;

(S)-1-Boc-2-methyl-[1,4]diazepane Specification

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

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