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[ CAS No. 5231-87-8 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 5231-87-8
Chemical Structure| 5231-87-8
Chemical Structure| 5231-87-8
Structure of 5231-87-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5231-87-8 ]

CAS No. :5231-87-8 MDL No. :MFCD00001333
Formula : C8H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :DFSFLZCLKYZYRD-UHFFFAOYSA-N
M.W : 170.16 Pubchem ID :123228
Synonyms :

Calculated chemistry of [ 5231-87-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.55
TPSA : 52.6 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 0.42
Log Po/w (MLOGP) : -1.18
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 0.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.05
Solubility : 15.1 mg/ml ; 0.0885 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 7.58 mg/ml ; 0.0446 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.8
Solubility : 2.72 mg/ml ; 0.016 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 5231-87-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P272-P280-P285-P302+P352-P304+P340-P337+P313-P305+P351+P338-P333+P313-P342+P311-P362+P364-P403+P233-P501 UN#:3082
Hazard Statements:H315-H317-H319-H334-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5231-87-8 ]

* 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 [ 5231-87-8 ]
  • Downstream synthetic route of [ 5231-87-8 ]

[ 5231-87-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 67-56-1 ]
  • [ 5231-87-8 ]
  • [ 5222-73-1 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 11, p. 2477 - 2482
  • 2
  • [ 64-17-5 ]
  • [ 2892-51-5 ]
  • [ 5231-87-8 ]
YieldReaction ConditionsOperation in experiment
50% Reflux Squaric acid (1.0023g) was dissolved in 30 mL EtOH and refluxed overnight. Then the solution was concentrated and purified by flash column chromatography, giving 0.7430 g squaric ethyl ester in 50percent yield.A solution of squraic ethyl ester, 2-amino pyridine (100 mg, 0.588 mmol) and Et3N (10 drops) in CH2Cl2 (10 mL) was stirred at room temperature overnight. Then it was concentrated under reduced pressure and purified by flash column chromatography (PE/EA 2:1) to give compound 6 as a white solid. The yield was 73percent. 1H NMR (400 MHz, Acetone-d6) δ 10.26 (s, 1H), 8.50 - 8.29 (m, 1H), 7.98 - 7.78 (m, 1H), 7.68 (d, J = 8.3 Hz, 1H), 7.14 (dd, J = 6.9, 5.3 Hz, 1H), 4.85 (q, J = 7.1 Hz, 2H), 1.48 (t, J = 7.1 Hz, 3H); 13C NMR (100MHz, Acetone-d6) δ 186.42, 180.83, 170.33, 166.86, 152.22, 149.33, 139.43, 120.17, 113.63, 70.65, 16.06.
48% for 12 h; Heating / reflux For 12 h, 0.15 mol of 3,4-dihydroxy-3-cyclobutene-1,2-dione in 150 mL of absolute ethanol is heated under reflux.The reaction mixture is concentrated.The oil is purified by column chromatography.Mobile phase: methyl tert-butyl ether/iso-octane 50:50Stationary phase: AMICON 35-70 mic.Yield: 48percent
Reference: [1] Journal of Materials Chemistry A, 2015, vol. 3, # 6, p. 2883 - 2894
[2] Angewandte Chemie - International Edition, 2017, vol. 56, # 22, p. 6181 - 6186[3] Angew. Chem., 2017, vol. 129, # 22, p. 6277 - 6282,6
[4] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 2, p. 263 - 272
[5] Chemical Communications, 2013, vol. 49, # 89, p. 10465 - 10467
[6] Heterocyclic Communications, 2012, vol. 18, # 3, p. 113 - 116
[7] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3793 - 3797
[8] Patent: US6995262, 2006, B1, . Location in patent: Page/Page column 61
[9] Journal of Organic Chemistry, 1976, vol. 41, p. 3904 - 3909
[10] Tetrahedron, 2001, vol. 57, # 45, p. 9325 - 9333
[11] Journal of the American Chemical Society, 2007, vol. 129, # 34, p. 10320 - 10321
[12] RSC Advances, 2013, vol. 3, # 39, p. 18055 - 18061
[13] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 987 - 999
[14] Patent: CN103214410, 2016, B, . Location in patent: Paragraph 0051
  • 3
  • [ 122-51-0 ]
  • [ 2892-51-5 ]
  • [ 5231-87-8 ]
Reference: [1] Arkivoc, 2014, vol. 2014, # 5, p. 351 - 364
[2] Angewandte Chemie - International Edition, 2012, vol. 51, # 18, p. 4426 - 4430
[3] Synthetic Communications, 2007, vol. 37, # 15, p. 2527 - 2542
[4] Journal of Organic Chemistry, 2007, vol. 72, # 10, p. 3976 - 3979
  • 4
  • [ 64-17-5 ]
  • [ 122-51-0 ]
  • [ 2892-51-5 ]
  • [ 5231-87-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 39, p. 9322 - 9330
[2] Synthetic Communications, 1997, vol. 27, # 12, p. 2177 - 2180
  • 5
  • [ 1007834-24-3 ]
  • [ 5231-87-8 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 5, p. 1768 - 1773
  • 6
  • [ 64-17-5 ]
  • [ 3200-96-2 ]
  • [ 5231-87-8 ]
Reference: [1] Chemische Berichte, 1980, vol. 113, # 1, p. 1 - 8
  • 7
  • [ 5231-87-8 ]
  • [ 5231-89-0 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 6, p. 1951 - 1956
[2] Angewandte Chemie, 1966, vol. 78, p. 927 - 931
[3] Bulletin of the Korean Chemical Society, 2010, vol. 31, # 3, p. 539 - 540
[4] Patent: WO2013/33068, 2013, A1, . Location in patent: Paragraph 00206
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