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[ CAS No. 1501-26-4 ] {[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| 1501-26-4
Chemical Structure| 1501-26-4
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Product Details of [ 1501-26-4 ]

CAS No. :1501-26-4 MDL No. :MFCD00000756
Formula : C6H9ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JCAZSWWHFJVFPP-UHFFFAOYSA-N
M.W : 164.59 Pubchem ID :73916
Synonyms :

Calculated chemistry of [ 1501-26-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.24
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 7.58 mg/ml ; 0.046 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 2.67 mg/ml ; 0.0162 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 3.09 mg/ml ; 0.0187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 1501-26-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501 UN#:3265
Hazard Statements:H302-H312-H314-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1501-26-4 ]

* 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 [ 1501-26-4 ]
  • Downstream synthetic route of [ 1501-26-4 ]

[ 1501-26-4 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 1501-26-4 ]
  • [ 6574-15-8 ]
Reference: [1] Synthesis, 1988, # 12, p. 985 - 988
  • 2
  • [ 1501-27-5 ]
  • [ 1501-26-4 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 37, p. 12871 - 12875
[2] Journal of Organic Chemistry, 1992, vol. 57, # 3, p. 1047 - 1051
[3] Journal of Medicinal Chemistry, 2013, vol. 56, # 21, p. 8948 - 8952
[4] Journal of the American Chemical Society, 1965, vol. 87, p. 1984 - 1990
[5] Journal of Organic Chemistry, 1979, vol. 44, p. 1613 - 1618
[6] Recueil des Travaux Chimiques des Pays-Bas, 1967, vol. 86, p. 481 - 503
[7] Journal of the Chemical Society, 1947, p. 1108
[8] Org. Snth. Coll. Vol. III <1955> 170, 171,
[9] Journal of the American Chemical Society, 1948, vol. 70, p. 2859,2861
[10] Biochemical Journal, 1925, vol. 19, p. 393
[11] Journal of Organic Chemistry, 1982, vol. 47, # 21, p. 4152 - 4156
[12] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 6, p. 1543 - 1546
[13] Tetrahedron, 1995, vol. 51, # 3, p. 695 - 702
[14] Journal of Medicinal Chemistry, 1996, vol. 39, # 2, p. 446 - 457
[15] Journal of Organic Chemistry, 2000, vol. 65, # 3, p. 707 - 715
[16] Journal of Medicinal Chemistry, 2007, vol. 50, # 14, p. 3359 - 3368
[17] Patent: WO2008/33744, 2008, A2, . Location in patent: Page/Page column 50
[18] Patent: WO2008/33747, 2008, A2, . Location in patent: Page/Page column 228-229
[19] European Journal of Medicinal Chemistry, 2009, vol. 44, # 4, p. 1638 - 1643
[20] Patent: US2007/49748, 2007, A1, . Location in patent: Page/Page column 9
[21] Synlett, 2010, # 20, p. 3049 - 3052
[22] Chemistry Letters, 2011, vol. 40, # 9, p. 959 - 961
[23] Letters in Drug Design and Discovery, 2011, vol. 8, # 6, p. 500 - 505
[24] Journal of Medicinal Chemistry, 2012, vol. 55, # 5, p. 2376 - 2387
[25] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 12, p. 3865 - 3872
[26] Advanced Synthesis and Catalysis, 2013, vol. 355, # 4, p. 647 - 652
[27] Journal of Organic Chemistry, 2014, vol. 79, # 3, p. 1303 - 1319
[28] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 22, p. 5247 - 5250
[29] European Journal of Medicinal Chemistry, 2016, vol. 116, p. 126 - 135
[30] Patent: US2016/68495, 2016, A1, . Location in patent: Paragraph 0064
[31] Patent: US2016/271270, 2016, A1, . Location in patent: Paragraph 0336; 0337
  • 3
  • [ 67-56-1 ]
  • [ 108-55-4 ]
  • [ 1501-26-4 ]
YieldReaction ConditionsOperation in experiment
86.4%
Stage #1: for 1 h; Reflux
Stage #2: With thionyl chloride In N,N-dimethyl-formamide for 2 h;
100 g (0.878 mol) of glutaric anhydride was dissolved in 50 mL of anhydrous methanol, heated to reflux for 1 h, and then distilled under reduced pressure to remove unreacted methanol,The reaction solution was cooled to room temperature,Add 200 mL slowlyThionyl chloride and 6 drops of DMF,After heating for 2 hours, the water pump was distilled under reduced pressure, and the remaining sodium dichlorosulfoxide was removed. Then, the fraction was dried at a pressure of 96 ° C to 98 ° C / 10 mmHg to obtain 124.2 g of a pale yellow liquid in a yield of 86.4percent.
Reference: [1] Patent: CN103864658, 2016, B, . Location in patent: Paragraph 0056; 0057
[2] Tetrahedron Letters, 1984, vol. 25, # 39, p. 4371 - 4374
[3] Journal of Enzyme Inhibition and Medicinal Chemistry, 2016, vol. 31, # 6, p. 915 - 923
  • 4
  • [ 108-55-4 ]
  • [ 1501-26-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 6, p. 1543 - 1546
[2] Tetrahedron, 1995, vol. 51, # 3, p. 695 - 702
[3] Journal of the Chemical Society, 1947, p. 1108
[4] Biochemical Journal, 1925, vol. 19, p. 393
[5] Journal of the American Chemical Society, 1965, vol. 87, p. 1984 - 1990
[6] Journal of Medicinal Chemistry, 2013, vol. 56, # 21, p. 8948 - 8952
[7] European Journal of Medicinal Chemistry, 2016, vol. 116, p. 126 - 135
  • 5
  • [ 1119-40-0 ]
  • [ 1501-26-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 12, p. 3865 - 3872
  • 6
  • [ 110-94-1 ]
  • [ 1501-26-4 ]
Reference: [1] Biochemical Journal, 1925, vol. 19, p. 393
  • 7
  • [ 7719-09-7 ]
  • [ 1501-27-5 ]
  • [ 1501-26-4 ]
Reference: [1] Biochemical Journal, 1925, vol. 19, p. 393
  • 8
  • [ 67-56-1 ]
  • [ 1501-26-4 ]
  • [ 1119-40-0 ]
  • [ 760-94-1 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 21, p. 4152 - 4156
  • 9
  • [ 1501-26-4 ]
  • [ 35333-26-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 1, p. 177 - 186
[2] Chemistry - A European Journal, 2015, vol. 21, # 37, p. 12871 - 12875
  • 10
  • [ 1501-26-4 ]
  • [ 3543-75-7 ]
Reference: [1] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1063 - 1072
[2] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1063 - 1072
[3] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1063 - 1072
[4] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1063 - 1072
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