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[ CAS No. 57834-13-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Chemical Structure| 57834-13-6
Chemical Structure| 57834-13-6
Structure of 57834-13-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 57834-13-6 ]

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Alternatived Products of [ 57834-13-6 ]

Product Details of [ 57834-13-6 ]

CAS No. :57834-13-6 MDL No. :MFCD18251142
Formula : C11H11BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :UTIKNGRWJJKNBJ-UHFFFAOYSA-N
M.W : 287.11 Pubchem ID :20310685
Synonyms :

Calculated chemistry of [ 57834-13-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.84
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.324 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.339 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.8
Solubility : 0.0453 mg/ml ; 0.000158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.33

Safety of [ 57834-13-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331-H341 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 57834-13-6 ]

* 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.

  • Downstream synthetic route of [ 57834-13-6 ]

[ 57834-13-6 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 57834-13-6 ]
  • [ 1818885-54-9 ]
  • [ 2757571-65-4 ]
YieldReaction ConditionsOperation in experiment
70% Stage #1: 2-bromomethyl-1,4-terephthalic acid dimethyl ester; 2-chloro-4-[(1r,3r)-3-amino-2,2,4,4-tetramethylcyclobutoxy]benzonitrile With triethylamine In acetonitrile at 100℃; for 10h; Stage #2: With caesium carbonate In methanol; acetonitrile at 100℃; for 10h; 1.2 Step 2: Synthesis of methyl 2-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-1-oxoisoindoline-5-carboxylate. Triethylamine (3 eq.) was added the mixture of 4-((1r,3r)-3-amino-2,2,4,4-tetramethylcyclobutoxy)-2-chlorobenzonitrile and dimethyl 2-(bromomethyl)terephthalate in CH3CN. After the mixture was stirred at 100 °C for 10 h, MeOH and CS2CO3 were added. After the mixture was stirred at 100 °C for another 10 h, the solvents were evaporated under reduced pressure to afford the corresponding crude methyl 2-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-1-oxoisoindoline-5-carboxylate that was purified by flash column chromatography (DCM:MeOH = 20:1) with 70% yield. ESI-MS: 452.15.
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