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[ CAS No. 6880-04-2 ] {[proInfo.proName]}

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Chemical Structure| 6880-04-2
Chemical Structure| 6880-04-2
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Product Details of [ 6880-04-2 ]

CAS No. :6880-04-2 MDL No. :MFCD00270114
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DNMUMZLKDOZMEY-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :2759583
Synonyms :

Calculated chemistry of [ 6880-04-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.86
TPSA : 46.53 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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.467 mg/ml ; 0.00281 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.207 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.876 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 6880-04-2 ]

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 [ 6880-04-2 ]

* 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 [ 6880-04-2 ]
  • Downstream synthetic route of [ 6880-04-2 ]

[ 6880-04-2 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 6880-04-2 ]
  • [ 14804-31-0 ]
Reference: [1] Chemical Science, 2018, vol. 9, # 15, p. 3860 - 3865
  • 2
  • [ 32723-67-4 ]
  • [ 6880-04-2 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, p. 2662
[2] Justus Liebigs Annalen der Chemie, 1907, vol. 357, p. 373
[3] Chemische Berichte, 1898, vol. 31, p. 1151
[4] Journal of Medicinal Chemistry, 2001, vol. 44, # 5, p. 749 - 762
  • 3
  • [ 124-38-9 ]
  • [ 14804-31-0 ]
  • [ 6880-04-2 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 18, p. 3987 - 3990
[2] Chemistry - A European Journal, 2004, vol. 10, # 20, p. 5233 - 5242
  • 4
  • [ 578-58-5 ]
  • [ 201230-82-2 ]
  • [ 6880-04-2 ]
Reference: [1] Chemical Communications, 2005, # 4, p. 486 - 488
  • 5
  • [ 10024-90-5 ]
  • [ 6880-04-2 ]
Reference: [1] Journal of the Indian Chemical Society, 1986, vol. 63, p. 1055 - 1059
[2] Patent: US6541470, 2003, B1,
[3] Patent: WO2007/72041, 2007, A1, . Location in patent: Page/Page column 57
  • 6
  • [ 108088-85-3 ]
  • [ 6880-04-2 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, p. 7824
  • 7
  • [ 14804-31-0 ]
  • [ 6880-04-2 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1952, vol. 6, p. 1137,1400
  • 8
  • [ 70347-04-5 ]
  • [ 6880-04-2 ]
Reference: [1] Chemische Berichte, 1879, vol. 12, p. 818,821
  • 9
  • [ 53078-71-0 ]
  • [ 6880-04-2 ]
Reference: [1] Journal of the Chemical Society, 1925, vol. 127, p. 2430
  • 10
  • [ 114787-91-6 ]
  • [ 6880-04-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1937, vol. <5> 4, p. 1092,1095
  • 11
  • [ 578-58-5 ]
  • [ 6880-04-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1888, vol. 244, p. 65
  • 12
  • [ 60736-71-2 ]
  • [ 6880-04-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1937, vol. <5> 4, p. 1092,1095
  • 13
  • [ 499-76-3 ]
  • [ 77-78-1 ]
  • [ 6880-04-2 ]
Reference: [1] Patent: US2690453, 1950, ,
  • 14
  • [ 53078-71-0 ]
  • [ 6880-04-2 ]
Reference: [1] Journal of the Chemical Society, 1925, vol. 127, p. 2430
  • 15
  • [ 110-86-1 ]
  • [ 858007-62-2 ]
  • [ 7722-84-1 ]
  • [ 6880-04-2 ]
Reference: [1] Chemische Berichte, 1933, vol. 66, p. 1370
[2] Journal of the Indian Chemical Society, 1939, vol. 16, p. 393
  • 16
  • [ 858007-62-2 ]
  • [ 7722-84-1 ]
  • [ 64-19-7 ]
  • [ 6880-04-2 ]
Reference: [1] Chemische Berichte, 1933, vol. 66, p. 1370
[2] Journal of the Indian Chemical Society, 1939, vol. 16, p. 393
  • 17
  • [ 32723-67-4 ]
  • [ 7664-41-7 ]
  • [ 6880-04-2 ]
Reference: [1] Journal of the Chemical Society, 1925, vol. 127, p. 24311
  • 18
  • [ 6880-04-2 ]
  • [ 75581-11-2 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 33, p. 11527 - 11536
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