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[ CAS No. 80082-65-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 80082-65-1
Chemical Structure| 80082-65-1
Structure of 80082-65-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80082-65-1 ]

CAS No. :80082-65-1 MDL No. :MFCD08061571
Formula : C4H8N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :ISUIVWNWEDIHJD-HRFVKAFMSA-N
M.W : 180.18 Pubchem ID :133361
Synonyms :

Calculated chemistry of [ 80082-65-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.48
TPSA : 109.08 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) : -9.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.04
Log Po/w (XLOGP3) : -3.59
Log Po/w (WLOGP) : -0.95
Log Po/w (MLOGP) : -1.49
Log Po/w (SILICOS-IT) : -2.36
Consensus Log Po/w : -1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.37
Solubility : 4230.0 mg/ml ; 23.5 mol/l
Class : Highly soluble
Log S (Ali) : 1.88
Solubility : 13800.0 mg/ml ; 76.5 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.15
Solubility : 2530.0 mg/ml ; 14.1 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 80082-65-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 80082-65-1 ]

* 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 [ 80082-65-1 ]
  • Downstream synthetic route of [ 80082-65-1 ]

[ 80082-65-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 115887-91-7 ]
  • [ 80082-65-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 649 - 656
[2] Patent: US5194604, 1993, A,
[3] Organic Process Research and Development, 2002, vol. 6, # 6, p. 863 - 868
[4] Patent: CN102285907, 2016, B, . Location in patent: Paragraph 0030; 0035
  • 2
  • [ 80082-62-8 ]
  • [ 80082-65-1 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 1, p. 176 - 178
  • 3
  • [ 80082-60-6 ]
  • [ 80082-65-1 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 26, p. 5160 - 5167
[2] Journal of Organic Chemistry, 1982, vol. 47, # 1, p. 176 - 178
[3] Tetrahedron, 1983, vol. 39, # 15, p. 2577 - 2589
  • 4
  • [ 80082-64-0 ]
  • [ 80082-65-1 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 1, p. 176 - 178
  • 5
  • [ 88144-19-8 ]
  • [ 80082-65-1 ]
Reference: [1] Tetrahedron, 1983, vol. 39, # 15, p. 2577 - 2589
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