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[ CAS No. 7080-50-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 7080-50-4
Chemical Structure| 7080-50-4
Structure of 7080-50-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7080-50-4 ]

CAS No. :7080-50-4 MDL No. :MFCD00149066
Formula : C7H13ClNNaO5S Boiling Point : -
Linear Structure Formula :- InChI Key :NZYOAGBNMCVQIV-UHFFFAOYSA-N
M.W : 281.69 Pubchem ID :517414
Synonyms :

Calculated chemistry of [ 7080-50-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 56.99
TPSA : 70.21 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) : -7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.23
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : -0.71
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 0.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 3.74 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 15.3 mg/ml ; 0.0544 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.117 mg/ml ; 0.000414 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.29

Safety of [ 7080-50-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P273-P280-P284-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P342+P311-P363-P405-P501 UN#:3263
Hazard Statements:H302-H314-H334-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7080-50-4 ]

* 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 [ 7080-50-4 ]
  • Downstream synthetic route of [ 7080-50-4 ]

[ 7080-50-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7732-18-5 ]
  • [ 7080-50-4 ]
  • [ 138-41-0 ]
  • [ 70-55-3 ]
Reference: [1] Apoth.-Ztg., vol. 44, p. 989,991[2] Chem. Zentralbl., 1929, vol. 100, # II, p. 2225
  • 2
  • [ 7080-50-4 ]
  • [ 95-48-7 ]
  • [ 60577-30-2 ]
YieldReaction ConditionsOperation in experiment
62% With sodium iodide In N,N-dimethyl-formamide b)
4-Iodo-2-methylphenol.
To a solution of 15 g of o-cresol and 24.8 g of NaI in 400 ml of DMF was added 46.5 g of chloramine-T hydrate.
The dark green solution was stirred at rt for 1.5 h.
The mixture, now a heterogeneous light brown, was poured into water, acidified, extracted with ethyl acetate, and the organic phase washed with water and bisulfite solution.
The orange organic phase was concentrated in vacuo and the product washed thoroughly with hexane to remove the product.
The hexane wash was concentrated in vacuo and purified by flash chromatography (silica gel, hexane, hexane/ethyl acetate (4:1)) to provide 20.1 g (62percent) of the title compound as a white solid.
Reference: [1] Patent: US5464848, 1995, A,
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