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[ CAS No. 83-87-4 ] {[proInfo.proName]}

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Chemical Structure| 83-87-4
Chemical Structure| 83-87-4
Structure of 83-87-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 83-87-4 ]

CAS No. :83-87-4 MDL No. :MFCD00080787
Formula : C16H22O11 Boiling Point : -
Linear Structure Formula :- InChI Key :LPTITAGPBXDDGR-IWQYDBTJSA-N
M.W :390.34 Pubchem ID :10293747
Synonyms :

Calculated chemistry of [ 83-87-4 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.69
Num. rotatable bonds : 11
Num. H-bond acceptors : 11.0
Num. H-bond donors : 0.0
Molar Refractivity : 84.42
TPSA : 140.73 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : -0.37
Log Po/w (MLOGP) : -0.6
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 0.55

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.93
Solubility : 4.58 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (Ali) : -3.16
Solubility : 0.27 mg/ml ; 0.000691 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.57
Solubility : 104.0 mg/ml ; 0.267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.79

Safety of [ 83-87-4 ]

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 [ 83-87-4 ]

* 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 [ 83-87-4 ]
  • Downstream synthetic route of [ 83-87-4 ]

[ 83-87-4 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 83-87-4 ]
  • [ 6044-30-0 ]
Reference: [1] Tetrahedron, 1999, vol. 55, # 7, p. 2045 - 2060
  • 2
  • [ 83-87-4 ]
  • [ 18968-05-3 ]
Reference: [1] Tetrahedron, 1992, vol. 48, # 47, p. 10249 - 10264
[2] Tetrahedron Letters, 2013, vol. 54, # 17, p. 2190 - 2193
[3] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1848 - 1858
  • 3
  • [ 83-87-4 ]
  • [ 18968-05-3 ]
Reference: [1] Zhurnal Obshchei Khimii, 1952, vol. 22, p. 247,249; engl. Ausg. S. 303, 304
[2] Chemische Berichte, 1930, vol. 63, p. 386,390
[3] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 9, p. 5004 - 5020
  • 4
  • [ 83-87-4 ]
  • [ 3068-32-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 16, p. 3916 - 3919
[2] Angewandte Chemie - International Edition, 2008, vol. 47, # 12, p. 2244 - 2247
[3] Carbohydrate Research, 2008, vol. 343, # 10-11, p. 1743 - 1753
[4] Carbohydrate Research, 1989, vol. 189, p. 135 - 148
[5] Journal of Organic Chemistry, 1995, vol. 60, # 21, p. 7055 - 7057
[6] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 14, p. 4775 - 4780
[7] Carbohydrate Research, 2009, vol. 344, # 8, p. 1039 - 1045
[8] Chemical Communications, 2011, vol. 47, # 38, p. 10569 - 10571
[9] Chemical Communications, 2013, vol. 49, # 80, p. 9173 - 9175
[10] Patent: US2013/274213, 2013, A1, . Location in patent: Paragraph 0011
[11] Carbohydrate Research, 2017, vol. 453-454, p. 19 - 25
[12] Patent: JP2018/127441, 2018, A, . Location in patent: Paragraph 0070-0071
  • 5
  • [ 83-87-4 ]
  • [ 118-34-3 ]
Reference: [1] Synthesis, 1998, # 2, p. 157 - 161
  • 6
  • [ 83-87-4 ]
  • [ 13096-62-3 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 14, p. 3628 - 3631
[2] RSC Advances, 2014, vol. 4, # 22, p. 11023 - 11028
  • 7
  • [ 83-87-4 ]
  • [ 92051-23-5 ]
Reference: [1] Tetrahedron, 1992, vol. 48, # 47, p. 10249 - 10264
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1848 - 1858
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