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[ CAS No. 6046-93-1 ] {[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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Chemical Structure| 6046-93-1
Chemical Structure| 6046-93-1
Structure of 6046-93-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6046-93-1 ]

CAS No. :6046-93-1 MDL No. :MFCD00149570
Formula : C4H8CuO5 Boiling Point : -
Linear Structure Formula :- InChI Key :NWFNSTOSIVLCJA-UHFFFAOYSA-L
M.W : 199.65 Pubchem ID :165397
Synonyms :

Calculated chemistry of [ 6046-93-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.16
TPSA : 89.49 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : -29.13
Log Po/w (XLOGP3) : -0.89
Log Po/w (WLOGP) : -2.55
Log Po/w (MLOGP) : -1.37
Log Po/w (SILICOS-IT) : -0.48
Consensus Log Po/w : -6.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.52
Solubility : 60.7 mg/ml ; 0.304 mol/l
Class : Very soluble
Log S (Ali) : -0.51
Solubility : 62.1 mg/ml ; 0.311 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.53
Solubility : 683.0 mg/ml ; 3.42 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6046-93-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310 UN#:3077
Hazard Statements:H302-H315-H317-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6046-93-1 ]

* 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 [ 6046-93-1 ]
  • Downstream synthetic route of [ 6046-93-1 ]

[ 6046-93-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 6046-93-1 ]
  • [ 598-54-9 ]
Reference: [1] Journal of the Chemical Society, [2] Journal of the Chemical Society, 1902, vol. 81, p. 1385 - 1402
[3] , Gmelin Handbook: Cu: MVol.B2, 26, page 676 - 679,
[4] J. chem. Engg. China, 1937, vol. 4, p. 160 - 163
[5] , Gmelin Handbook: Cu: MVol.B2, 26, page 676 - 679,
[6] Liebigs Annalen der Chemie, [7] Liebigs Annalen der Chemie, 1846, vol. 60, p. 316 - 317
[8] Rev. sci. ind. (2), 1846, vol. 8, p. 5 - 20
[9] , Gmelin Handbook: Cu: MVol.B2, 26, page 676 - 679,
  • 2
  • [ 6046-93-1 ]
  • [ 12775-96-1 ]
  • [ 598-54-9 ]
Reference: [1] Z. phys. Ch., 1909, vol. 69, p. 512 - 522
[2] , Gmelin Handbook: Cu: MVol.B2, 26, page 676 - 679,
  • 3
  • [ 6046-93-1 ]
  • [ 7732-18-5 ]
  • [ 598-54-9 ]
  • [ 12775-96-1 ]
  • [ 64-19-7 ]
Reference: [1] Journal of the Chemical Society, [2] Journal of the Chemical Society, 1902, vol. 81, p. 1385 - 1402
[3] , Gmelin Handbook: Cu: MVol.B2, 28, page 681 - 684,
  • 4
  • [ 6046-93-1 ]
  • [ 598-54-9 ]
  • [ 12775-96-1 ]
  • [ 64-19-7 ]
Reference: [1] Diss. Berlin T. H. 1919, S. 43,
[2] , Gmelin Handbook: Cu: MVol.B2, 28, page 681 - 684,
  • 5
  • [ 6046-93-1 ]
  • [ 57-11-4 ]
  • [ 660-60-6 ]
Reference: [1] Journal of Raman Spectroscopy, 2014, vol. 45, # 11-12, p. 1197 - 1206
  • 6
  • [ 148-24-3 ]
  • [ 6046-93-1 ]
  • [ 10380-28-6 ]
Reference: [1] Journal of Solid State Chemistry, 1993, vol. 106, p. 451 - 460
[2] Canadian Journal of Chemistry, 1983, vol. 61, p. 2154 - 2158
[3] Research on Chemical Intermediates, 2015, vol. 41, # 8, p. 5703 - 5712
  • 7
  • [ 1148-79-4 ]
  • [ 148-24-3 ]
  • [ 6046-93-1 ]
  • [ 10380-28-6 ]
  • [ 443913-66-4 ]
Reference: [1] Dalton Transactions, 2017, vol. 46, # 44, p. 15330 - 15339
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