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[ CAS No. 21900-43-6 ] {[proInfo.proName]}

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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+
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3d Animation Molecule Structure of 21900-43-6
Chemical Structure| 21900-43-6
Chemical Structure| 21900-43-6
Structure of 21900-43-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 21900-43-6 ]

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Product Details of [ 21900-43-6 ]

CAS No. :21900-43-6 MDL No. :MFCD04115881
Formula : C8H6ClFO Boiling Point : -
Linear Structure Formula :- InChI Key :KZUXJRQQHJREGH-UHFFFAOYSA-N
M.W : 172.58 Pubchem ID :3868223
Synonyms :

Calculated chemistry of [ 21900-43-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.55
TPSA : 17.07 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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.145 mg/ml ; 0.000842 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.208 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.041 mg/ml ; 0.000238 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 21900-43-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 21900-43-6 ]

* 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.

  • Upstream synthesis route of [ 21900-43-6 ]
  • Downstream synthetic route of [ 21900-43-6 ]

[ 21900-43-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 21900-43-6 ]
  • [ 174403-69-1 ]
YieldReaction ConditionsOperation in experiment
91% at 20℃; Cooling with ice Step 1 : To an ice-cooled solution of compound 31 (24.3 g, 141 mmol) in DCM (300 mL) was added methanol (100 mL) drop-wise over 20 minutes. The reaction mixture was then allowed to warm to room temperature and stirred at room temperature for 2 hours. The reaction was then concentrated in vacuo and the residue was dissolved in DCM (200 mL) and then washed with saturated aqueous sodium bicarbonate (150 mL). The organics were then dried over MgS04, filtered and concentrated in vacuo to give compound 32 as a colorless oil (19.5 g, 91 percent yield). 1H NMR (400 MHz, CDCI3) δ 7.95 (1 H, m), 6.95 - 6.85 (2 H, m), 3.90 (3 H, s), 2.60 (3 H, s). LCMS ES no ionization.
Reference: [1] Patent: WO2013/132376, 2013, A1, . Location in patent: Page/Page column 159
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4720 - 4744
[3] Angewandte Chemie - International Edition, 2016, vol. 55, # 11, p. 3590 - 3595[4] Angew. Chem., 2016, vol. 128, p. 3654 - 3659,6
[5] Patent: WO2006/20879, 2006, A1, . Location in patent: Page/Page column 59
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