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[ CAS No. 582-52-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 582-52-5
Chemical Structure| 582-52-5
Structure of 582-52-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 582-52-5 ]

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Product Details of [ 582-52-5 ]

CAS No. :582-52-5 MDL No. :MFCD00005544
Formula : C12H20O6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 260.28 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 582-52-5 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.12
TPSA : 66.38 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) : -7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : -0.02
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.38
Solubility : 11.0 mg/ml ; 0.0422 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 31.0 mg/ml ; 0.119 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.6
Solubility : 66.0 mg/ml ; 0.254 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.57

Safety of [ 582-52-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 582-52-5 ]

* 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 [ 582-52-5 ]
  • Downstream synthetic route of [ 582-52-5 ]

[ 582-52-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 582-52-5 ]
  • [ 2595-05-3 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 34, p. 6041 - 6044
[2] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 23, p. 5803 - 5807
[3] Helvetica Chimica Acta, 2003, vol. 86, # 1, p. 204 - 209
[4] Carbohydrate Research, 2008, vol. 343, # 6, p. 1012 - 1022
[5] Journal of the American Chemical Society, 2007, vol. 129, # 26, p. 8150 - 8155
[6] Patent: WO2017/19925, 2017, A1, . Location in patent: Page/Page column 24
[7] Nucleosides, Nucleotides and Nucleic Acids, 2003, vol. 22, # 5-8, p. 915 - 917
[8] Organic Letters, 2003, vol. 5, # 2, p. 221 - 223
[9] Journal of the American Chemical Society, 2002, vol. 124, # 36, p. 10642 - 10643
[10] Journal of Organic Chemistry, 2008, vol. 73, # 6, p. 2462 - 2465
[11] Chemistry - A European Journal, 2011, vol. 17, # 23, p. 6369 - 6381
[12] Organic Letters, 2011, vol. 13, # 21, p. 5834 - 5837
[13] Letters in Organic Chemistry, 2011, vol. 8, # 8, p. 592 - 595
[14] Organic Letters, 2012, vol. 14, # 8, p. 2142 - 2145
[15] Tetrahedron Letters, 2012, vol. 53, # 26, p. 3361 - 3363
[16] Advanced Synthesis and Catalysis, 2012, vol. 354, # 10, p. 1933 - 1940
[17] Journal of Organic Chemistry, 2012, vol. 77, # 16, p. 6834 - 6848
[18] European Journal of Organic Chemistry, 2013, # 35, p. 7941 - 7951
[19] Organometallics, 2014, vol. 33, # 8, p. 2059 - 2070
[20] Journal of Agricultural and Food Chemistry, 2014, vol. 62, # 26, p. 6065 - 6071
[21] Journal of Agricultural and Food Chemistry, 2014, vol. 62, # 26, p. 6065 - 6071
[22] Patent: US2015/133395, 2015, A1,
[23] Journal of the American Chemical Society, 2015, vol. 137, # 33, p. 10444 - 10447
[24] Tetrahedron, 2016, vol. 72, # 2, p. 285 - 297
[25] Bioorganic Chemistry, 2016, vol. 65, p. 9 - 16
[26] Amino Acids, 2017, vol. 49, # 2, p. 223 - 240
[27] Arkivoc, 2017, vol. 2017, # 4, p. 249 - 264
[28] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 6, p. 3250 - 3257
[29] Acta Chimica Slovenica, 2017, vol. 64, # 4, p. 1030 - 1041
[30] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1848 - 1858
[31] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 7, p. 1564 - 1573
  • 2
  • [ 2847-00-9 ]
  • [ 2595-05-3 ]
  • [ 582-52-5 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 17, p. 6353 - 6363
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