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[ CAS No. 3336-34-3 ] {[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+
3d Animation Molecule Structure of 3336-34-3
Chemical Structure| 3336-34-3
Chemical Structure| 3336-34-3
Structure of 3336-34-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3336-34-3 ]

Related Doc. of [ 3336-34-3 ]

Alternatived Products of [ 3336-34-3 ]

Product Details of [ 3336-34-3 ]

CAS No. :3336-34-3 MDL No. :MFCD01662155
Formula : C7H3Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :JAIIUXZFGCEYAH-UHFFFAOYSA-N
M.W :188.01 Pubchem ID :18748
Synonyms :

Calculated chemistry of [ 3336-34-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.2
TPSA : 44.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.111 mg/ml ; 0.000589 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.063 mg/ml ; 0.000335 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.136 mg/ml ; 0.000721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 3336-34-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3336-34-3 ]

* 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.

  • Downstream synthetic route of [ 3336-34-3 ]

[ 3336-34-3 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
2,6-Dichlor-3-acetoxy-benzonitril, KOH/ Δ;
/BRN= 115306/, KOH;
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