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[ CAS No. 328-50-7 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 328-50-7
Chemical Structure| 328-50-7
Structure of 328-50-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 328-50-7 ]

CAS No. :328-50-7 MDL No. :MFCD00004165
Formula : C5H6O5 Boiling Point : -
Linear Structure Formula :- InChI Key :KPGXRSRHYNQIFN-UHFFFAOYSA-N
M.W : 146.10 Pubchem ID :51
Synonyms :
Alpha-Ketoglutaric acid;α-Ketoglutaric Acid;NSC 17391;α-KGA;2-oxoglutaric acid;alpha-ketoglutarate

Calculated chemistry of [ 328-50-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 29.89
TPSA : 91.67 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) : -7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.09
Log Po/w (XLOGP3) : -0.9
Log Po/w (WLOGP) : -0.5
Log Po/w (MLOGP) : -1.06
Log Po/w (SILICOS-IT) : -0.62
Consensus Log Po/w : -0.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.09
Solubility : 178.0 mg/ml ; 1.22 mol/l
Class : Highly soluble
Log S (Ali) : -0.54
Solubility : 41.9 mg/ml ; 0.287 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.64
Solubility : 632.0 mg/ml ; 4.33 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 328-50-7 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P280-P305+P351+P338+P310 UN#:N/A
Hazard Statements:H318 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 328-50-7 ]

* 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 [ 328-50-7 ]
  • Downstream synthetic route of [ 328-50-7 ]

[ 328-50-7 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 328-50-7 ]
  • [ 110-94-1 ]
  • [ 4344-84-7 ]
  • [ 2889-31-8 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 8, p. 1866 - 1876
  • 2
  • [ 328-50-7 ]
  • [ 4344-84-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 1565 - 1580
  • 3
  • [ 328-50-7 ]
  • [ 37972-69-3 ]
Reference: [1] Patent: CN106187910, 2016, A,
[2] European Journal of Medicinal Chemistry, 2017, vol. 137, p. 598 - 611
  • 4
  • [ 328-50-7 ]
  • [ 75680-92-1 ]
Reference: [1] Patent: CN106187910, 2016, A,
[2] European Journal of Medicinal Chemistry, 2017, vol. 137, p. 598 - 611
  • 5
  • [ 328-50-7 ]
  • [ 932-98-9 ]
  • [ 62558-67-2 ]
  • [ 123-30-8 ]
  • [ 28443-50-7 ]
  • [ 81576-13-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, p. 345 - 350
  • 6
  • [ 328-50-7 ]
  • [ 65202-50-8 ]
Reference: [1] Patent: EP3333157, 2018, A1,
  • 7
  • [ 328-50-7 ]
  • [ 23462-75-1 ]
Reference: [1] Arkivoc, 2012, vol. 2012, # 8, p. 226 - 230
  • 8
  • [ 328-50-7 ]
  • [ 91912-46-8 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 10, p. 2148 - 2152
  • 9
  • [ 328-50-7 ]
  • [ 760-78-1 ]
  • [ 2013-12-9 ]
  • [ 6893-26-1 ]
  • [ 56-86-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2014, vol. 356, # 17, p. 3505 - 3509
  • 10
  • [ 328-50-7 ]
  • [ 1927-25-9 ]
  • [ 6027-21-0 ]
  • [ 6893-26-1 ]
  • [ 56-86-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2014, vol. 356, # 17, p. 3505 - 3509
  • 11
  • [ 328-50-7 ]
  • [ 69134-53-8 ]
Reference: [1] Tetrahedron Asymmetry, 1999, vol. 10, # 14, p. 2713 - 2728
  • 12
  • [ 328-50-7 ]
  • [ 72915-12-9 ]
  • [ 25561-30-2 ]
  • [ 354-38-1 ]
  • [ 55982-15-5 ]
Reference: [1] Environmental Science and Technology, 1998, vol. 32, # 16, p. 2357 - 2370
  • 13
  • [ 67-56-1 ]
  • [ 328-50-7 ]
  • [ 13192-04-6 ]
Reference: [1] Analytical Chemistry, 2004, vol. 76, # 16, p. 4765 - 4778
[2] Journal of Organic Chemistry, 1999, vol. 64, # 2-5, p. 1447 - 1454
[3] Bulletin de la Societe Chimique de France, 1981, vol. 2, # 5-6, p. 179 - 184
[4] Journal of Heterocyclic Chemistry, 2013, vol. 50, # 2, p. 413 - 416
[5] Journal of Medicinal Chemistry, 2018, vol. 61, # 10, p. 4517 - 4527
[6] Tetrahedron Asymmetry, 1999, vol. 10, # 14, p. 2713 - 2728
[7] Tetrahedron Letters, 1985, vol. 26, # 1, p. 85 - 88
[8] Tetrahedron Asymmetry, 2004, vol. 15, # 23, p. 3763 - 3768
[9] Journal of Medicinal Chemistry, 2002, vol. 45, # 11, p. 2260 - 2276
[10] Chemistry and Biodiversity, 2013, vol. 10, # 9, p. 1706 - 1723
  • 14
  • [ 186581-53-3 ]
  • [ 328-50-7 ]
  • [ 13192-04-6 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 9, p. 2170 - 2178
  • 15
  • [ 328-50-7 ]
  • [ 13192-04-6 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1981, vol. 29, # 5, p. 1475 - 1478
  • 16
  • [ 67-56-1 ]
  • [ 328-50-7 ]
  • [ 13192-04-6 ]
  • [ 92684-01-0 ]
Reference: [1] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1993, vol. 335, # 2, p. 176 - 180
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