[ CAS No. 400827-64-7 ] {[proInfo.proName]}

Name: 400827-64-7|4-(2-(((6R,7R)-7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)thio)thiazol-4-yl)-1-methylpyridin-1-ium chloride hydrochloride|97%
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SKU: A276779
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Quality Control of [ 400827-64-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 400827-64-7 ]

SDS Specification

Alternatived Products of [ 400827-64-7 ]

Product Details of [ 400827-64-7 ]

CAS No. :	400827-64-7	MDL No. :	N/A
Formula :	C₁₆H₁₆Cl₂N₄O₃S₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCEMEDZWEIWQPU-WGSPLUPMSA-N
M.W :	479.42	Pubchem ID :	122454956
Synonyms :

Calculated chemistry of [ 400827-64-7 ]

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.9
TPSA :	179.24 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.406 mg/ml ; 0.000847 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0958 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	1.35 mg/ml ; 0.00282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.65

Safety of [ 400827-64-7 ]

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 [ 400827-64-7 ]

* 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 [ 400827-64-7 ]

[ 400827-64-7 ] Synthesis Path-Upstream 1~1

1
[ 80-48-8 ]
[ 400827-68-1 ]
[ 400827-64-7 ]

Yield	Reaction Conditions	Operation in experiment
74.3%	Stage #1: for 12 h; Reflux Stage #2: With pyridine; phosphorus pentachloride In dichloromethane at -10 - -5℃; for 2 h; Stage #3: With hydrogenchloride In dichloromethane; 2-methyl-propan-1-ol; acetone at 25 - 30℃;	A glass round bottom flask was charged with 35g (51,7 mmol) of 5-Thia-1-azabicyclo[4.2.0]oct- 2-ene-2-carboxylic acid, 8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-, diphenylmethyl ester, (6R,7R) and 75 mE of dichloromethane, at 25°C. To the obtained solution were added 48 mE (258,5 mmol) of methyl paratoluenesulphonate and the mixture was heated to reflux and maintained for 12 hours under reflux, then cooled to room temperature. In glass lined reactor were charged 32,3 g (155,1 mmol) of phosphorous pentachloride and 75 mE of dichloromethane. The obtained suspension was cooled to -5÷0°C and 12.3 g (155,1 mmol)of pyridine were added dropwise by maintaining the temperature at -5÷0°C, then the mixture was maintained under stifling for 15 minutes at the same temperature. To the mixture, cooled to -1 0÷-5°C, was carefully added the solution prepared in the round bottom flask, keeping the temperature between -1 0÷-5°C; the mixture thus obtained was maintained under stifling for 2 hours at the same temperature. 105 mE of isobutanol were carefully added, in about 30 minutes, by maintaining the temperature at -5°C0°C; the obtained mixture was heated at 28÷30°C and left to react at the same temperature for 3.5 hours. The mixture was concentrated under vacuum to 1/3 of its volume, diluted with 200 mE of acetone and maintained under stifling for 1 hour at 25÷30°C. 70 mE of 32percent hydrochloric acid were added, keeping the temperature in the range of 25÷30°C, and themixture was maintained under stirring overnight. The obtained suspension was filtered, the cake was washed with acetone (2 x 35 ml). The wet solid was dried under vacuum at 40°C overnight yielding 18.4 g (38,4 mmol) of 4-[2- [[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia- 1- azabicyclo [4.2.01 oct-2-en-3-yl]thio] -4-thiazolyl] -1 -methyl pyridinium, chloride, hydrochloride (1:1:1) as a crystalline solid. Yield 74,3percent.

Reference： [1] Patent: WO2016/128580, 2016, A1, . Location in patent: Page/Page column 21

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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
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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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H242	Heating may cause a fire
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H316	Causes mild skin irritation
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H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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H332	Harmful if inhaled
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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. 400827-64-7 ] {[proInfo.proName]}

Quality Control of [ 400827-64-7 ]

Related Doc. of [ 400827-64-7 ]

Product Details of [ 400827-64-7 ]

Calculated chemistry of [ 400827-64-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 400827-64-7 ]

Application In Synthesis of [ 400827-64-7 ]

[ 400827-64-7 ] Synthesis Path-Upstream 1~1

Related Functional Groups of [ 400827-64-7 ]

Amides

Amines

Carboxylic Acids

Sulfides

Related Parent Nucleus of [ 400827-64-7 ]

Other Aliphatic Heterocycles

Pyridines

Thiazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 400827-64-7 ]

Related Parent Nucleus of
[ 400827-64-7 ]