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[ CAS No. 56842-95-6 ] {[proInfo.proName]}

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Chemical Structure| 56842-95-6
Chemical Structure| 56842-95-6
Structure of 56842-95-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56842-95-6 ]

CAS No. :56842-95-6 MDL No. :MFCD20621127
Formula : C7H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :SBLRPOGZAJTJEG-UHFFFAOYSA-N
M.W : 156.14 Pubchem ID :12820283
Synonyms :

Calculated chemistry of [ 56842-95-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.56
TPSA : 74.6 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) : -7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : -0.45
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.39
Solubility : 63.2 mg/ml ; 0.405 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 34.9 mg/ml ; 0.223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.03
Solubility : 167.0 mg/ml ; 1.07 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.05

Safety of [ 56842-95-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 56842-95-6 ]

* 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 [ 56842-95-6 ]
  • Downstream synthetic route of [ 56842-95-6 ]

[ 56842-95-6 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 115913-30-9 ]
  • [ 56842-95-6 ]
YieldReaction ConditionsOperation in experiment
50% With sodium hypochlorite In 1,4-dioxane at 10 - 15℃; for 4 h; Compound 4 (23 g) was dissolved in dioxane (100 mL)And then added dropwise to sodium hypochlorite solution (1 L) at 10 ° C to 15 ° C,Stirring was continued for 4 hours,Then sodium thiosulfate (6 g) was added.The reaction was washed with chloroform (400 mL x 3). The aqueous phase was acidified to pH <1 with concentrated hydrochloric acid, followed by extraction with ethyl acetate (500 mL x 3). The combined extracts of ethyl acetate were washed with Baisha brine, dried over anhydrous sodium sulfate and concentrated by filtration to give compound 5 (11.5 g) in 50percent yield.
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 19, p. 4593 - 4594
[2] European Journal of Organic Chemistry, 2017, vol. 2017, # 43, p. 6450 - 6456
[3] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3414 - 3424
[4] Patent: CN105294442, 2016, A, . Location in patent: Paragraph 0006; 0011
[5] Journal of Medicinal Chemistry, 1996, vol. 39, # 15, p. 2874 - 2876
  • 2
  • [ 115913-32-1 ]
  • [ 56842-95-6 ]
Reference: [1] Organic Syntheses, 2000, vol. 77, p. 249 - 249
  • 3
  • [ 83249-10-9 ]
  • [ 56842-95-6 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 25, p. 4985 - 4995
  • 4
  • [ 105542-93-6 ]
  • [ 56842-95-6 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 19, p. 4593 - 4594
  • 5
  • [ 65862-03-5 ]
  • [ 56842-95-6 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 25, p. 4985 - 4995
[2] Tetrahedron Letters, 1977, p. 3411 - 3412
  • 6
  • [ 290-37-9 ]
  • [ 56842-95-6 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 40, p. 9485 - 9489
  • 7
  • [ 83249-09-6 ]
  • [ 56842-95-6 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 25, p. 4985 - 4995
  • 8
  • [ 83249-04-1 ]
  • [ 56842-95-6 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 25, p. 4985 - 4995
  • 9
  • [ 35634-10-7 ]
  • [ 431-03-8 ]
  • [ 56842-95-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14788 - 14792[2] Angew. Chem., 2016, vol. 128, p. 15008 - 15012,5
  • 10
  • [ 311-75-1 ]
  • [ 56842-95-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 15, p. 2874 - 2876
[2] Organic Syntheses, 2000, vol. 77, p. 249 - 249
  • 11
  • [ 35634-10-7 ]
  • [ 134-81-6 ]
  • [ 56842-95-6 ]
  • [ 137335-25-2 ]
  • [ 137335-26-3 ]
  • [ 137335-27-4 ]
Reference: [1] Journal of the American Chemical Society, 1992, vol. 114, # 2, p. 601 - 620
  • 12
  • [ 98577-44-7 ]
  • [ 56842-95-6 ]
Reference: [1] Organic Syntheses, 2000, vol. 77, p. 249 - 249
  • 13
  • [ 65862-02-4 ]
  • [ 56842-95-6 ]
Reference: [1] Tetrahedron Letters, 1977, p. 3411 - 3412
  • 14
  • [ 124-38-9 ]
  • [ 35634-10-7 ]
  • [ 56842-95-6 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 5, p. 651 - 652
  • 15
  • [ 56842-95-6 ]
  • [ 83249-10-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2001, vol. 9, # 2, p. 221 - 227
[2] Journal of Medicinal Chemistry, 1996, vol. 39, # 15, p. 2874 - 2876
[3] Journal of Organic Chemistry, 1988, vol. 53, # 19, p. 4593 - 4594
[4] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3414 - 3424
[5] Patent: WO2017/59191, 2017, A1,
[6] European Journal of Organic Chemistry, 2017, vol. 2017, # 43, p. 6450 - 6456
  • 16
  • [ 67-56-1 ]
  • [ 56842-95-6 ]
  • [ 115913-32-1 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 19, p. 4593 - 4594
[2] European Journal of Organic Chemistry, 2017, vol. 2017, # 43, p. 6450 - 6456
[3] Patent: WO2017/59191, 2017, A1, . Location in patent: Paragraph 001001-001003
  • 17
  • [ 56842-95-6 ]
  • [ 115913-32-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2001, vol. 9, # 2, p. 221 - 227
[2] Journal of Medicinal Chemistry, 1996, vol. 39, # 15, p. 2874 - 2876
[3] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3414 - 3424
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