[ CAS No. 134003-84-2 ]

Name: 134003-84-2|(1R,4R)-tert-Butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate|95%
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Quality Control of [ 134003-84-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 134003-84-2 ]

SDS

Alternatived Products of [ 134003-84-2 ]

Product Details of [ 134003-84-2 ]

CAS No. :	134003-84-2	MDL No. :	MFCD01321293
Formula :	C₁₀H₁₈N₂O₂	Boiling Point :	276.4±15.0°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	198.26 g/mol	Pubchem ID :	11860399
Synonyms :

Calculated chemistry of of [ 134003-84-2 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.2
TPSA :	41.57 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	9.38 mg/ml ; 0.0473 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	13.4 mg/ml ; 0.0674 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	16.0 mg/ml ; 0.0809 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

Safety of [ 134003-84-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 134003-84-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 134003-84-2 ]
Downstream synthetic route of [ 134003-84-2 ]

[ 134003-84-2 ] Synthesis Path-Upstream 1~7

1
[ 134003-83-1 ]
[ 134003-84-2 ]

Yield	Reaction Conditions	Operation in experiment
93.4%	With hydrogen In ethanol for 16 h;	Example 15B tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate The product from Example 15A (2 g, 6.9 mmol) in 50 mL of EtOH was treated with 10percent Pd/C (150 mg) under an H₂ atmosphere (1 atm) for 16 hours. The mixture was filtered and the solvent was evaporated under reduced pressure to yield 1.28 g (93.4 percent) of the title compound. ¹H NMR (DMSO-d₆, MHz) δ 1.39 (s, 9H), 1.54 (d, J=5.6 Hz, 1H), 1.58 (t, J=9.5 Hz, H), 2.70-2.81 (M, 2H), 3.50 (dd, J=1.02, 10.50, 1H), 3.17 (m, 1H), 3.50 (s, 1H), 4.17 (d, J=10.17 Hz, H); MS (DCI/NH₃) m/z 199 (M+H)⁺, 216 (M+NH₄)⁺.
93.4%	With hydrogen In ethanol for 16 h;	The product from Example 15A (2 g, 6.9 mmol) in 50 mL of EtOH was treated with 10percent Pd/C (150 mg) under an H2 atmosphere (1 atm) for 16 hours. The mixture was filtered and the solvent was evaporated under reduced pressure to yield 1.28 g (93.4percent) of the title compound. 1H NMR (DMSO-d6, MHz) δ 1.39 (s, 9H), 1.54 (d, J=5.6 Hz, 1H), 1.58 (t, J=9.5 Hz, H), 2.70-2.81 (M, 2H), 3.50 (dd, J=1.02, 10.50, 1H), 3.17 (m, 1H), 3.50 (s, 1H), 4.17 (d, J=10.17 Hz, H); MS (DCIINH3) m/z 199 (M+H)+, 216 (M+NH4)+.
93.4%	With hydrogen In ethanol for 16 h;	Example 25B tert-butyl(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate The product from Example 25A (2 g, 6.9 mmol) in 50 mL of EtOH was treated with 10percent Pd/C (150 mg) under an H₂ atmosphere (1 atm) for 16 hours. The mixture was filtered and the solvent was evaporated under reduced pressure to yield 1.28 g (93.4percent) of the title compound. ¹H NMR (DMSO-d₆, MHz) δ 1.39 (s, 9H), 1.54 (d, J=5.6 Hz, 1H), 1.58 (t, J=9.5 Hz, H), 2.70-2.81 (M, 2H), 3.50 (dd, J=1.02, 10.50. 1H), 3.17 (m, 1H), 3.50 (s, 1H), 4.17 ppm (d, J=10.17 Hz, H); MS (DCl/NH₃) m/z 199 (M+H)⁺, 216 (M+NH₄)⁺.

Reference： [1] Patent: EP1147112, 2003, B1, . Location in patent: Page/Page column 19
[2] Patent: US2003/225268, 2003, A1, . Location in patent: Page 21
[3] Patent: US2005/101602, 2005, A1, . Location in patent: Page/Page column 37
[4] RSC Advances, 2015, vol. 5, # 14, p. 10386 - 10392
[5] Journal of Medicinal Chemistry, 2007, vol. 50, # 15, p. 3627 - 3644

2
[ 326596-46-7 ]
[ 134003-84-2 ]

Yield	Reaction Conditions	Operation in experiment
66%	With ammonia In water at 65℃; for 16 h;	Step B: (2R,5R)-2,5-Diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester. A heterogeneous mixture of (4S,2R)-4-methanesulfonyloxy-2-methanesulfonyloxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester (1 g, 2.7 mmol) in ammonium hydroxide (27 wt percent solution in water, 10 mL) was warmed to 65° C. in a sealed tube for 16 h during which time the mixture became homogeneous. The aqueous was extracted with CH₂Cl₂(2.x.) and the combined organics were dried over Na₂SO₄, filtered, and concentrated to provide the title compound as a yellow solid that was used directly in subsequent steps (350 mg, 66percent). MS (ESI): mass calcd. for C₁₀H₁₈N₂O₂, 198.1; m/z found, 199.0 [M+H]⁺. ¹H NMR (400 MHz, CDCl₃): 4.48-4.27 (m, 1H), 3.70 (s, 1H), 3.41-3.30 (m, 1H), 3.22-3.11 (m, 1H), 3.08-2.95 (m, 2H), 1.80-1.65 (m, 2H), 1.48 (s, 9H).

Reference： [1] Patent: US2009/111794, 2009, A1, . Location in patent: Page/Page column 15

3
[ 24424-99-5 ]
[ 134003-84-2 ]

Reference： [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 15, p. 3627 - 3644

4
[ 116258-17-4 ]
[ 134003-84-2 ]

Reference： [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 15, p. 3627 - 3644

5
[ 51-35-4 ]
[ 134003-84-2 ]

Reference： [1] RSC Advances, 2015, vol. 5, # 14, p. 10386 - 10392

6
[ 31560-19-7 ]
[ 134003-84-2 ]

Reference： [1] RSC Advances, 2015, vol. 5, # 14, p. 10386 - 10392

7
[ 31560-25-5 ]
[ 134003-84-2 ]

Reference： [1] RSC Advances, 2015, vol. 5, # 14, p. 10386 - 10392

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Yield	Reaction Conditions	Operation in experiment
52%	With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 80℃; for 4h;	Example 40D tert-butyl (1R,4R)-5-(6-chloro-5-methoxymethoxy-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate The product from Example 15B (1.0 g, 5.0 mmol) in anhydrous toluene (50 mL) was treated with the product from Example 40C (1.27g, 5.0 mmol), Pd2(dba)3 (0.093 g, 0.1 mmol), BINAP (0.126 g, 0.2 mmol) and sodium tert-butoxide (0.83 g, 8.6 mmol). The reaction mixture was heated at 80 °C for 4 hours. The mixture was allowed to cool to ambient temperature, diluted with ether (100 mL), washed with brine (100 mL), dried (MgSO4), and concentrated under reduced pressure. The residue was purified by chromatography on SiO2 (5percent MeOH/CH2Cl2) to provide the title compound (1.0 g, 52percent yield) as a yellow oil. MS (DCI/NH3) m/z 370 (M+H)+.
52%	With 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); In toluene; at 80℃; for 4h;	The product from Example 15B (1.0 g, 5.0 mmol) in anhydrous toluene (50 mL) was treated with the product from Example 40C (1.27 g, 5.0 mmol), Pd2(dba)3 (0.093 g, 0.1 mmol), BINAP (0.126 g, 0.2 mmol) and sodium tert-butoxide (0.83 g, 8.6 mmol). The reaction mixture was heated at 80° C. for 4 hours. The mixture was allowed to cool to ambient temperature, diluted with ether (100 mL), washed with brine (100 mL), dried (MgSO4), and concentrated under reduced pressure. The residue was purified by chromatography on SiO2 (5percent MeOH/CH2Cl2) to provide the title compound (1.0 g, 52percent yield) as a yellow oil. MS (DCI/NH3) m/z 370 (M+H)+.

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

Yield	Reaction Conditions	Operation in experiment
93.4%	With hydrogen;palladium 10% on activated carbon; In ethanol; under 760.051 Torr; for 16h;	Example 15B tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate The product from Example 15A (2 g, 6.9 mmol) in 50 mL of EtOH was treated with 10percent Pd/C (150 mg) under an H2 atmosphere (1 atm) for 16 hours. The mixture was filtered and the solvent was evaporated under reduced pressure to yield 1.28 g (93.4 percent) of the title compound. 1H NMR (DMSO-d6, MHz) delta 1.39 (s, 9H), 1.54 (d, J=5.6 Hz, 1H), 1.58 (t, J=9.5 Hz, H), 2.70-2.81 (M, 2H), 3.50 (dd, J=1.02, 10.50, 1H), 3.17 (m, 1H), 3.50 (s, 1H), 4.17 (d, J=10.17 Hz, H); MS (DCI/NH3) m/z 199 (M+H)+, 216 (M+NH4)+.
93.4%	With hydrogen;palladium 10% on activated carbon; In ethanol; for 16h;	The product from Example 15A (2 g, 6.9 mmol) in 50 mL of EtOH was treated with 10percent Pd/C (150 mg) under an H2 atmosphere (1 atm) for 16 hours. The mixture was filtered and the solvent was evaporated under reduced pressure to yield 1.28 g (93.4percent) of the title compound. 1H NMR (DMSO-d6, MHz) delta 1.39 (s, 9H), 1.54 (d, J=5.6 Hz, 1H), 1.58 (t, J=9.5 Hz, H), 2.70-2.81 (M, 2H), 3.50 (dd, J=1.02, 10.50, 1H), 3.17 (m, 1H), 3.50 (s, 1H), 4.17 (d, J=10.17 Hz, H); MS (DCIINH3) m/z 199 (M+H)+, 216 (M+NH4)+.
93.4%	With hydrogen;palladium 10% on activated carbon; In ethanol; under 760.051 Torr; for 16h;	Example 25B tert-butyl(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate The product from Example 25A (2 g, 6.9 mmol) in 50 mL of EtOH was treated with 10percent Pd/C (150 mg) under an H2 atmosphere (1 atm) for 16 hours. The mixture was filtered and the solvent was evaporated under reduced pressure to yield 1.28 g (93.4percent) of the title compound. 1H NMR (DMSO-d6, MHz) delta 1.39 (s, 9H), 1.54 (d, J=5.6 Hz, 1H), 1.58 (t, J=9.5 Hz, H), 2.70-2.81 (M, 2H), 3.50 (dd, J=1.02, 10.50. 1H), 3.17 (m, 1H), 3.50 (s, 1H), 4.17 ppm (d, J=10.17 Hz, H); MS (DCl/NH3) m/z 199 (M+H)+, 216 (M+NH4)+.

[ CAS No. 134003-84-2 ]

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[ 134003-84-2 ] Synthesis Path-Downstream 1~31

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