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[ CAS No. 6668-56-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 6668-56-0
Chemical Structure| 6668-56-0
Structure of 6668-56-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6668-56-0 ]

CAS No. :6668-56-0 MDL No. :MFCD06342770
Formula : C6H3ClFNO4S Boiling Point : -
Linear Structure Formula :- InChI Key :RRONENSZKCGROA-UHFFFAOYSA-N
M.W : 239.61 Pubchem ID :2782799
Synonyms :

Calculated chemistry of [ 6668-56-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.31
TPSA : 88.34 Ų

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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : -0.28
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.559 mg/ml ; 0.00233 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.134 mg/ml ; 0.000558 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.595 mg/ml ; 0.00248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 6668-56-0 ]

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#:1759
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6668-56-0 ]

* 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 [ 6668-56-0 ]
  • Downstream synthetic route of [ 6668-56-0 ]

[ 6668-56-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6668-56-0 ]
  • [ 406233-31-6 ]
YieldReaction ConditionsOperation in experiment
140 g With ammonium hydroxide In water; isopropyl alcohol at -40 - -20℃; for 0.5 h; 1580 mL of aqueous ammonia was added to a 5 L reaction vessel, isopropanol 1 L and water 1.5 L, Stir, cool to -40 ° C, and then drop 3-nitro-4-fluorobenzenesulfonyl chloride, keeping the temperature below -20 ° C. After the dropwise addition, the pH value is 8, the temperature is stirred for half an hour, and then HCl 30ml is added dropwise to keep the temperature below -20 ° C and adjust pH = 1-2. remove isopropyl alcohol, add water 1L, beating filter, after drying 140 g of 3-nitro-4-fluorobenzenesulfonamide, total yield: 68percent
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 39 - 44
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 3, p. 1165 - 1181
[3] Patent: CN106699614, 2017, A, . Location in patent: Paragraph 0016; 0018
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