[ CAS No. 1205676-44-3 ] {[proInfo.proName]}

Name: 1205676-44-3|(1S,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid hydrochloride|95%
Brand: Ambeed
SKU: A128290
Rating: 94 (32 reviews)

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Structure of 1205676-44-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1205676-44-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1205676-44-3 ]

SDS Specification

Alternatived Products of [ 1205676-44-3 ]

Product Details of [ 1205676-44-3 ]

CAS No. :	1205676-44-3	MDL No. :	MFCD10703494
Formula :	C₈H₁₄ClNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIIHGYVJEBVNQB-MKXDVQRUSA-N
M.W :	191.66	Pubchem ID :	55262744
Synonyms :

Calculated chemistry of [ 1205676-44-3 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.8
TPSA :	49.33 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.74
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	-0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	61.2 mg/ml ; 0.319 mol/l
Class :	Very soluble
Log S (Ali) :	0.18
Solubility :	291.0 mg/ml ; 1.52 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	55.5 mg/ml ; 0.29 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Safety of [ 1205676-44-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1205676-44-3 ]

* 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 [ 1205676-44-3 ]
Downstream synthetic route of [ 1205676-44-3 ]

[ 1205676-44-3 ] Synthesis Path-Upstream 1~5

1
[ 540-88-5 ]
[ 1205676-44-3 ]
[ 144-62-7 ]
[ 907606-68-2 ]

Yield	Reaction Conditions	Operation in experiment
0.08 g	Stage #1: With methanesulfonic acid In chloroform at 0 - 25℃; for 18 h; Stage #2: at 75 - 80℃; for 0.5 h;	[Isolation of Hydrogenoxalate] [0155] To 250 mg of the mixture of the hydrochloride of amino acid (i) and ammonium chloride prepared in Example 29 were added 4 mL of chloroform and 1.7 mL of tert-butyl acetate. The resulting suspension was cooled to 0° C. and then 0.25 mL of methanesulfonic acid was added. The mixture was warmed slowly to 25° C. and then stirred at this temperature for 18 hours. The resulting white suspension was cooled to 0° C., and then 1.3 mL of a 50percent aqueous sodium hydroxide solution was added carefully with the temperature kept at 20° C. or lower. Water (15 mL) and chloroform (15 mL) were added and then stirred for 15 minutes. The layers were separated and the aqueous layer was subjected to extraction with 15 mL of chloroform three times. The organic layers were combined, dried over magnesium sulfate, and filtered. The solvent was then evaporated under reduced pressure. To the pale green residue was added a solution of 2.5 mL of tert-butyl acetate and 146.7 mg of oxalic acid in 2-propanol (2.5 mL). The resulting mixture was heated to 75 to 80° C., stirred for 30 minutes, allowed to cool to ambient temperature (about 20° C.), stirred for 18 hours, and then filtered. The resulting cake was washed with 5 mL of 2-propanol and with 5 mL of methyl tert-butyl ether respectively and then dried, affording 0.08 g (0.27 mmol: overall yield from nitrile (h): 25percent) of hydrogenoxalate of tert-butyl (j) as a white solid.

Reference： [1] Patent: US2014/94616, 2014, A1, . Location in patent: Paragraph 0155

2
[ 597569-42-1 ]
[ 1205676-44-3 ]

Yield	Reaction Conditions	Operation in experiment
96.4%	With hydrogenchloride In ethanol for 3 h; Reflux	(3) A mixture of intermediate 2 (700 g, 2.8 mol, 1.0 eq)Was added to a saturated solution of hydrogen chloride in ethanol (3.0 L)Heating reflux stirring 3h,Stirring was stopped,The ethanol was removed by rotary evaporation,Recrystallization (petroleum ether),To give 580 g of ethyl (1S, 3αR, 6αS) -octahydrocyclopenta [c] pyrrole-1-carboxylate hydrochloride as a white solid. Yield 96.4percent, ee 99.7percent.

Reference： [1] Patent: CN105601556, 2016, A, . Location in patent: Paragraph 0025; 0045

3
[ 1205676-37-4 ]
[ 1205676-44-3 ]

Reference： [1] Patent: US2014/94616, 2014, A1, . Location in patent: Paragraph 0147-0150

4
[ 1205676-43-2 ]
[ 1205676-44-3 ]

Reference： [1] Patent: WO2010/8828, 2010, A2, . Location in patent: Page/Page column 96

5
[ 112626-50-3 ]
[ 1205676-44-3 ]

Reference： [1] Patent: CN105601556, 2016, A,

[ 1205676-44-3 ] Synthesis Path-Downstream 1~6

1
[ 1205676-43-2 ]
[ 1205676-44-3 ]
(1R,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic acid hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; water; for 24h;Reflux;	6.1 Example 28:; Preparation of (lS,3aR,6aS)-octahydrocyclopenta[c]pyrrole-l- carboxylic acid hydrochloride.; [0417] The (lS,3aR,6aS)-octahydrocyclopenta[c]pyrrole-l-carbonitrile hydrochloride solution from the Example 27 was heated to reflux for 24 hours, after which time, approximately 300 mL of water/HCl was distilled off and the remaining solution cooled to approximately 50-600C. To the warm solution was added 500 mL of toluene and the remaining water (approximately 100-120 mL) was distilled off as a toluene azeotrope. After all of water had been removed, the resulting heavy slurry suspension of brown solid and pale yellow toluene was cooled to room temperature (about 210C). The solid was collected on a filter funnel and rinsed with toluene (2 x 200 mL). The tan solid was air dried for 2 hours and further dried under vacuum overnight to give 159 g (72% overall yield from octahydrocyclopenta[c]pyrrole) of (1 S,3aR,6aS)-octahydrocyclopenta[c]pyrrole- 1 -carboxylic acid hydrochloride in 1 : 1 admixture with the NH4Cl co-product.[0418] 1H-NMR of the salt admixture dissolved in D2O showed a trans/cis (1 S/1R) ratio of approximately 17: 1. (1H-NMR (300 MHz, D2O) spectrum: delta 4.32 (d, J=5.5; cis-amino acid methine), 3.85 (d, J=2.3; trans-amino acid methine), 3.50 (m, IH), 3.65-3.88 (m, 3H), 1.20-1.80 (m, 6H)).

Reference： [1]Patent: WO2010/8828,2010,A2 .Location in patent: Page/Page column 96

2
[ 540-88-5 ]
[ 1205676-44-3 ]
[ 144-62-7 ]
[ 907606-68-2 ]

Yield	Reaction Conditions	Operation in experiment
0.08 g		[Isolation of Hydrogenoxalate] [0155] To 250 mg of the mixture of the hydrochloride of amino acid (i) and ammonium chloride prepared in Example 29 were added 4 mL of chloroform and 1.7 mL of tert-butyl acetate. The resulting suspension was cooled to 0 C. and then 0.25 mL of methanesulfonic acid was added. The mixture was warmed slowly to 25 C. and then stirred at this temperature for 18 hours. The resulting white suspension was cooled to 0 C., and then 1.3 mL of a 50% aqueous sodium hydroxide solution was added carefully with the temperature kept at 20 C. or lower. Water (15 mL) and chloroform (15 mL) were added and then stirred for 15 minutes. The layers were separated and the aqueous layer was subjected to extraction with 15 mL of chloroform three times. The organic layers were combined, dried over magnesium sulfate, and filtered. The solvent was then evaporated under reduced pressure. To the pale green residue was added a solution of 2.5 mL of tert-butyl acetate and 146.7 mg of oxalic acid in 2-propanol (2.5 mL). The resulting mixture was heated to 75 to 80 C., stirred for 30 minutes, allowed to cool to ambient temperature (about 20 C.), stirred for 18 hours, and then filtered. The resulting cake was washed with 5 mL of 2-propanol and with 5 mL of methyl tert-butyl ether respectively and then dried, affording 0.08 g (0.27 mmol: overall yield from nitrile (h): 25%) of hydrogenoxalate of tert-butyl (j) as a white solid.

Reference： [1]Patent: US2014/94616,2014,A1 .Location in patent: Paragraph 0155

3
[ 1205676-37-4 ]
[ 1205676-44-3 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; water; In methanol; for 24h;Reflux;	Step F and Step G Synthesis of (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic acid hydrochloride To a solution of 1.2 g (4.4 mmol) of nitrile (h) in methanol (7.2 mL) was added 21.6 mL (86.4 mmol) of 4M hydrochloric acid. The mixture was refluxed for 24 hours and then cooled to about 60 C. The solvent was evaporated under reduced pressure and the resulting residue was dissolved in water (30 mL), followed by washing with 30 mL of toluene three times. Water was evaporated to dryness under reduced pressure, affording 1.01 g of a mixture of a hydrochloride of amino acid (i) and ammonium chloride as a pale brown solid. 1H-NMR (D2O) delta: 3.79 (1H, d, J=6.8 Hz), 3.55-3.51 (1H, m), 2.85-2.81 (3H, m), 1.73-1.39 (6H, m) 13C-NMR (D2O) delta: 173.3, 67.0, 52.8, 48.7, 43.6, 33.2, 32.8, 26.4

Reference： [1]Patent: US2014/94616,2014,A1 .Location in patent: Paragraph 0147-0150

4
[ 540-88-5 ]
[ 1205676-44-3 ]
[ 714194-68-0 ]

Yield	Reaction Conditions	Operation in experiment
0.022 g	With methanesulfonic acid; In chloroform; at 0 - 25℃; for 18h;	Step G Synthesis of tert-butyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate [Isolation of Free Base] To 160 mg of the mixture of the hydrochloride of amino acid (i) and ammonium chloride prepared in Example 29 were added 0.7 mL of chloroform and 1.0 mL of tert-butyl acetate. The resulting suspension was cooled to 0 C. and then 0.15 mL of methanesulfonic acid was added. The mixture was warmed slowly to 25 C. and then stirred at this temperature for 18 hours. The resulting white suspension was cooled to 0 C. and then 0.8 mL of a 50% aqueous sodium hydroxide solution was added carefully with the temperature kept at 20 C. or lower. Water (10 mL) and chloroform (10 mL) were added and then stirred for 15 minutes. The layers were separated and the aqueous layer was subjected to extraction with 10 mL of chloroform three times. The organic layers were combined, dried over magnesium sulfate, and filtered. The solvent was then evaporated under reduced pressure. The residue was purified with silica gel column chromatography (ethyl acetate:methanol=1:1), affording 0.022 g (0.103 mmol: overall yield from nitrile (h): 16%) of tert-butyl ester (j) (ester compound (1)) as a pale green oil. 1H-NMR (CDCl3) delta: 3.33-3.28 (1H, m), 3.15 (1H, d, J=5.9 Hz), 2.62-2.50 (2H, m), 2.48-2.44 (1H, m), 2.13 (1H, s), 1.80-1.68 (1H, m), 1.66-1.55 (5H, m), 1.47 (9H, s) 13C-NMR (CDCl3) delta: 173.7, 80.6, 68.1, 53.9, 49.7, 44.2, 32.3, 32.1, 28.0, 25.3

Reference： [1]Patent: US2014/94616,2014,A1 .Location in patent: Paragraph 0151-0154

5
[ 112626-50-3 ]
[ 1205676-44-3 ]

Reference： [1]Patent: CN105601556,2016,A

6
[ 597569-42-1 ]
[ 1205676-44-3 ]

Yield	Reaction Conditions	Operation in experiment
96.4%	With hydrogenchloride; In ethanol; for 3h;Reflux;	(3) A mixture of intermediate 2 (700 g, 2.8 mol, 1.0 eq)Was added to a saturated solution of hydrogen chloride in ethanol (3.0 L)Heating reflux stirring 3h,Stirring was stopped,The ethanol was removed by rotary evaporation,Recrystallization (petroleum ether),To give 580 g of ethyl (1S, 3alphaR, 6alphaS) -octahydrocyclopenta [c] pyrrole-1-carboxylate hydrochloride as a white solid. Yield 96.4%, ee 99.7%.

Reference： [1]Patent: CN105601556,2016,A .Location in patent: Paragraph 0025; 0045

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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H221	Flammable gas
H222	Extremely flammable aerosol
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H260	In contact with water releases flammable gases which may ignite spontaneously
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Health hazards
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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

[ CAS No. 1205676-44-3 ] {[proInfo.proName]}

Quality Control of [ 1205676-44-3 ]

Related Doc. of [ 1205676-44-3 ]

Product Details of [ 1205676-44-3 ]

Calculated chemistry of [ 1205676-44-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1205676-44-3 ]

Application In Synthesis of [ 1205676-44-3 ]

[ 1205676-44-3 ] Synthesis Path-Upstream 1~5

[ 1205676-44-3 ] Synthesis Path-Downstream 1~6

Related Functional Groups of [ 1205676-44-3 ]

Carboxylic Acids

Related Parent Nucleus of [ 1205676-44-3 ]

Aliphatic Heterocycles

Other Aliphatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

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Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 1205676-44-3 ]

Related Parent Nucleus of
[ 1205676-44-3 ]