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[ CAS No. 10068-07-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10068-07-2
Chemical Structure| 10068-07-2
Chemical Structure| 10068-07-2
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Product Details of [ 10068-07-2 ]

CAS No. :10068-07-2 MDL No. :MFCD00062870
Formula : C5H5NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :BBFWUUBQSXVHHZ-UHFFFAOYSA-N
M.W : 143.10 Pubchem ID :2724585
Synonyms :

Calculated chemistry of [ 10068-07-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.61
TPSA : 72.3 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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : -0.25
Log Po/w (MLOGP) : -0.5
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.83
Solubility : 21.3 mg/ml ; 0.149 mol/l
Class : Very soluble
Log S (Ali) : -0.84
Solubility : 20.6 mg/ml ; 0.144 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.2
Solubility : 9.07 mg/ml ; 0.0634 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 10068-07-2 ]

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 [ 10068-07-2 ]

* 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 [ 10068-07-2 ]
  • Downstream synthetic route of [ 10068-07-2 ]

[ 10068-07-2 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 127-07-1 ]
  • [ 762-42-5 ]
  • [ 10068-07-2 ]
Reference: [1] Synthesis, 1985, vol. NO. 12, p. 1100 - 1164
[2] Liebigs Annalen der Chemie, 1982, vol. No. 4, p. 817 - 820
[3] Journal of Medicinal Chemistry, 2012, vol. 55, # 2, p. 812 - 823
  • 2
  • [ 762-42-5 ]
  • [ 10068-07-2 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2015, vol. 63, # 28, p. 6304 - 6312
[2] RSC Advances, 2018, vol. 8, # 13, p. 7080 - 7088
[3] Journal of Medicinal Chemistry, 2016, vol. 59, # 13, p. 6329 - 6343
  • 3
  • [ 51575-86-1 ]
  • [ 10068-07-2 ]
Reference: [1] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1784 - 1795
  • 4
  • [ 205115-22-6 ]
  • [ 10068-07-2 ]
Reference: [1] European Journal of Organic Chemistry, 1998, # 3, p. 473 - 479
  • 5
  • [ 205115-33-9 ]
  • [ 10068-07-2 ]
Reference: [1] European Journal of Organic Chemistry, 1998, # 3, p. 473 - 479
  • 6
  • [ 127-07-1 ]
  • [ 762-42-5 ]
  • [ 10068-07-2 ]
Reference: [1] Patent: US6200975, 2001, B1,
  • 7
  • [ 67-56-1 ]
  • [ 62409-18-1 ]
  • [ 10068-07-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1977, vol. 20, p. 965 - 967
  • 8
  • [ 77094-89-4 ]
  • [ 10068-07-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1980, vol. 2, # 9-10, p. 478 - 480
  • 9
  • [ 127-07-1 ]
  • [ 762-42-5 ]
  • [ 77094-88-3 ]
  • [ 77094-89-4 ]
  • [ 10068-07-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1980, vol. 2, # 9-10, p. 478 - 480
[2] Bulletin de la Societe Chimique de France, 1980, vol. 2, # 9-10, p. 478 - 480
  • 10
  • [ 624-48-6 ]
  • [ 10068-07-2 ]
Reference: [1] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1784 - 1795
  • 11
  • [ 624-49-7 ]
  • [ 10068-07-2 ]
Reference: [1] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1784 - 1795
  • 12
  • [ 20688-29-3 ]
  • [ 127-07-1 ]
  • [ 10068-07-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1980, vol. 2, # 9-10, p. 478 - 480
  • 13
  • [ 2509-16-2 ]
  • [ 127-07-1 ]
  • [ 10068-07-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1980, vol. 2, # 9-10, p. 478 - 480
  • 14
  • [ 1186-98-7 ]
  • [ 127-07-1 ]
  • [ 10068-07-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1980, vol. 2, # 9-10, p. 478 - 480
  • 15
  • [ 1186-98-7 ]
  • [ 2509-16-2 ]
  • [ 10068-07-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1980, vol. 2, # 9-10, p. 478 - 480
  • 16
  • [ 1186-98-7 ]
  • [ 127-07-1 ]
  • [ 2509-16-2 ]
  • [ 10068-07-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1980, vol. 2, # 9-10, p. 478 - 480
  • 17
  • [ 10068-07-2 ]
  • [ 13626-60-3 ]
Reference: [1] Patent: WO2010/136474, 2010, A2, . Location in patent: Page/Page column 180
[2] Patent: WO2010/136493, 2010, A1, . Location in patent: Page/Page column 237
[3] Patent: US2012/122844, 2012, A1,
[4] Patent: US2012/122844, 2012, A1,
[5] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1784 - 1795
[6] Patent: EP2640375, 2016, B1, . Location in patent: Paragraph 0514
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