[ CAS No. 22252-43-3 ] {[proInfo.proName]}

Name: 22252-43-3|(6R,7R)-7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|97%
Brand: Ambeed
SKU: A125641
Price: 13.0 USD
Availability: InStock
Rating: 93 (32 reviews)

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HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type	HazMat fee for 500 gram (Estimated)
Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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3d Animation Molecule Structure of 22252-43-3

Structure of 22252-43-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22252-43-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 22252-43-3 ]

SDS Specification

Alternatived Products of [ 22252-43-3 ]

Product Details of [ 22252-43-3 ]

CAS No. :	22252-43-3	MDL No. :	MFCD00151456
Formula :	C₈H₁₀N₂O₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVIAYEIXYQCDAN-CLZZGJSISA-N
M.W :	214.24	Pubchem ID :	33498
Synonyms :	7-ADCA	Chemical Name :	(6R,7R)-7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Calculated chemistry of [ 22252-43-3 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.95
TPSA :	108.93 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) :	-9.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	-3.12
Log Po/w (WLOGP) :	-0.79
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	-0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.86
Solubility :	1560.0 mg/ml ; 7.3 mol/l
Class :	Highly soluble
Log S (Ali) :	1.4
Solubility :	5370.0 mg/ml ; 25.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.2
Solubility :	343.0 mg/ml ; 1.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.92

Safety of [ 22252-43-3 ]

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P501-P261-P272-P280-P284-P302+P352-P342+P311-P362+P364-P304+P340-P333+P313	UN#:	N/A
Hazard Statements:	H317-H334	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 22252-43-3 ]

* 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 [ 22252-43-3 ]
Downstream synthetic route of [ 22252-43-3 ]

[ 22252-43-3 ] Synthesis Path-Upstream 1~22

1
[ 22252-43-3 ]
[ 13183-79-4 ]
[ 24209-38-9 ]

Yield	Reaction Conditions	Operation in experiment
223.5 g	With boron trifluoride In acetonitrile at 30℃; for 2 h;	(1) 1L acetonitrile,200 g of 3-acetoxymethyl-5-thio-7-amino-8-oxo-1-azabicyclooct-2-ene-2-carboxylic acid,1kg of formazane tetrazolium, 900ml of boron trifluoride/acetonitrile complex,Raise the temperature to 30°C and stir the reaction rapidly for 2h.After the reaction was completed, the temperature was lowered to 0° C., and the reaction solution was mixed with 1.5 L of purified water pre-cooled to 0° C.Slowly stir until crystals precipitate, stir for an additional 30 min, add 10percent ammonia to adjust the pH to 3.0,Control temperature 0 ~ 5 °C, crystal growth 2h, filtration,1L of acetone was washed twice.Vacuum dryingThe white crystalline powder (6R,7R)-7amino-3[(Z)-2-(4-methylthiazole)-5-yl]vinyl-8-oxo-5-thia-1-aza was obtained as a white crystalline powder. Bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (223.5 g);

Reference： [1] Patent: CN106831821, 2017, A, . Location in patent: Paragraph 0025; 0026; 0029; 0030; 0033; 0034; 0037-0039

2
[ 957-68-6 ]
[ 22252-43-3 ]

Reference： [1] Tetrahedron Letters, 2000, vol. 41, # 20, p. 3899 - 3901

3
[ 60758-77-2 ]
[ 22252-43-3 ]

Reference： [1] Advanced Synthesis and Catalysis, 2003, vol. 345, # 6-7, p. 783 - 789
[2] Journal of Molecular Catalysis B: Enzymatic, 2012, vol. 76, p. 52 - 58

4
[ 957-68-6 ]
[ 22252-43-3 ]

Reference： [1] Tetrahedron Letters, 2000, vol. 41, # 20, p. 3899 - 3901

5
[ 80154-48-9 ]
[ 22252-43-3 ]

Reference： [1] Patent: WO2012/32040, 2012, A1, . Location in patent: Page/Page column 10-11
[2] Journal of Molecular Catalysis B: Enzymatic, 2012, vol. 76, p. 52 - 58

6
[ 31461-05-9 ]
[ 22252-43-3 ]

Reference： [1] Archiv der Pharmazie, 1994, vol. 327, # 4, p. 215 - 219

7
[ 72005-99-3 ]
[ 22252-43-3 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1979, p. 1629 - 1633

8
[ 54011-14-2 ]
[ 22252-43-3 ]