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[ CAS No. 4083-64-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

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 4083-64-1
Chemical Structure| 4083-64-1
Chemical Structure| 4083-64-1
Structure of 4083-64-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4083-64-1 ]

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Product Details of [ 4083-64-1 ]

CAS No. :4083-64-1 MDL No. :MFCD00002030
Formula : C8H7NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :VLJQDHDVZJXNQL-UHFFFAOYSA-N
M.W : 197.21 Pubchem ID :77703
Synonyms :

Calculated chemistry of [ 4083-64-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.76
TPSA : 71.95 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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.222 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (Ali) : -3.82
Solubility : 0.0297 mg/ml ; 0.000151 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.387 mg/ml ; 0.00196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 4083-64-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P271-P280-P284-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P342+P311-P403+P233-P405-P501 UN#:2206
Hazard Statements:H303-H315-H319-H334-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4083-64-1 ]

* 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 [ 4083-64-1 ]
  • Downstream synthetic route of [ 4083-64-1 ]

[ 4083-64-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 4083-64-1 ]
  • [ 1694-06-0 ]
Reference: [1] Journal of Organic Chemistry, 1960, vol. 25, p. 352 - 356
  • 2
  • [ 15177-57-8 ]
  • [ 4083-64-1 ]
  • [ 35570-68-4 ]
  • [ 106691-25-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1986, vol. 34, # 4, p. 1485 - 1492
[2] Chemical and Pharmaceutical Bulletin, 1986, vol. 34, # 4, p. 1485 - 1492
  • 3
  • [ 2402-99-5 ]
  • [ 4083-64-1 ]
  • [ 21594-52-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1986, vol. 34, # 4, p. 1485 - 1492
[2] Chemical and Pharmaceutical Bulletin, 1986, vol. 34, # 4, p. 1485 - 1492
  • 4
  • [ 4083-64-1 ]
  • [ 5577-13-9 ]
Reference: [1] Patent: US5326796, 1994, A,
[2] Patent: US5326796, 1994, A,
[3] Patent: US5326796, 1994, A,
[4] Patent: US5326796, 1994, A,
[5] Patent: US5326796, 1994, A,
[6] Patent: US5326796, 1994, A,
[7] Patent: US5326796, 1994, A,
[8] Patent: US5326796, 1994, A,
[9] Patent: US5326796, 1994, A,
[10] Patent: US5326796, 1994, A,
  • 5
  • [ 67-56-1 ]
  • [ 4083-64-1 ]
  • [ 14437-03-7 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 5, p. 963 - 965
[2] Journal of the American Chemical Society, 2009, vol. 131, # 33, p. 11701 - 11706
[3] Journal of the American Chemical Society, 2008, vol. 130, # 11, p. 3316 - 3318
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