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[ CAS No. 951-82-6 ] {[proInfo.proName]}

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Chemical Structure| 951-82-6
Chemical Structure| 951-82-6
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Product Details of [ 951-82-6 ]

CAS No. :951-82-6 MDL No. :MFCD00004336
Formula : C11H14O5 Boiling Point : -
Linear Structure Formula :- InChI Key :DDSJXCGGOXKGSJ-UHFFFAOYSA-N
M.W : 226.23 Pubchem ID :70372
Synonyms :

Calculated chemistry of [ 951-82-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.46
TPSA : 64.99 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 0.82
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 3.84 mg/ml ; 0.017 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 3.05 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.613 mg/ml ; 0.00271 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 951-82-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H315 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 951-82-6 ]

* 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 [ 951-82-6 ]
  • Downstream synthetic route of [ 951-82-6 ]

[ 951-82-6 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 13338-63-1 ]
  • [ 951-82-6 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 3, p. 173 - 175
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 14, p. 4191 - 4200
[3] Journal of Organic Chemistry, 1966, vol. 31, p. 1883 - 1887
[4] European Journal of Medicinal Chemistry, 2010, vol. 45, # 1, p. 11 - 18
[5] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 5, p. 654 - 664
  • 2
  • [ 3840-31-1 ]
  • [ 951-82-6 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 3, p. 173 - 175
[2] Journal of Organic Chemistry, 1966, vol. 31, p. 1883 - 1887
[3] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 5, p. 654 - 664
[4] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 14, p. 4191 - 4200
  • 3
  • [ 91134-18-8 ]
  • [ 951-82-6 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 1414,1419[2] Journal of the American Chemical Society, 1955, vol. 77, p. 670,674
  • 4
  • [ 3840-30-0 ]
  • [ 951-82-6 ]
Reference: [1] Journal of Organic Chemistry, 1966, vol. 31, p. 1883 - 1887
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 5, p. 654 - 664
[3] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 14, p. 4191 - 4200
  • 5
  • [ 1916-07-0 ]
  • [ 951-82-6 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 3, p. 173 - 175
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 5, p. 654 - 664
  • 6
  • [ 86-81-7 ]
  • [ 951-82-6 ]
Reference: [1] Patent: CN107445823, 2017, A,
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 14, p. 4191 - 4200
  • 7
  • [ 21852-50-6 ]
  • [ 951-82-6 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 3, p. 173 - 175
  • 8
  • [ 91248-14-5 ]
  • [ 951-82-6 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1936, vol. 238, p. 14,22
[2] Journal of the Chemical Society, 1944, p. 322,324
  • 9
  • [ 2989-06-2 ]
  • [ 951-82-6 ]
Reference: [1] Chemische Berichte, 1893, vol. 26, p. 2019
[2] Zhurnal Obshchei Khimii, 1959, vol. 29, p. 1885,1888; engl. Ausg. S. 1856
  • 10
  • [ 61404-52-2 ]
  • [ 951-82-6 ]
Reference: [1] Chemische Berichte, 1908, vol. 41, p. 3664
[2] Justus Liebigs Annalen der Chemie, 1909, vol. 370, p. 374
  • 11
  • [ 124-38-9 ]
  • [ 3840-30-0 ]
  • [ 33284-74-1 ]
  • [ 951-82-6 ]
Reference: [1] Heterocycles, 1981, vol. 15, # 2, p. 1115 - 1118
[2] Chemical and Pharmaceutical Bulletin, 1981, vol. 29, # 7, p. 1848 - 1853
  • 12
  • [ 487-11-6 ]
  • [ 951-82-6 ]
Reference: [1] Chemische Berichte, 1908, vol. 41, p. 1919
  • 13
  • [ 3840-30-0 ]
  • [ 33284-74-1 ]
  • [ 951-82-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1981, vol. 29, # 7, p. 1848 - 1853
  • 14
  • [ 487-11-6 ]
  • [ 5320-31-0 ]
  • [ 951-82-6 ]
Reference: [1] Chemische Berichte, 1908, vol. 41, p. 1919
  • 15
  • [ 487-11-6 ]
  • [ 7732-18-5 ]
  • [ 10028-15-6 ]
  • [ 71-43-2 ]
  • [ 5320-31-0 ]
  • [ 951-82-6 ]
Reference: [1] Chemische Berichte, 1908, vol. 41, p. 1919
  • 16
  • [ 951-82-6 ]
  • [ 75-03-6 ]
  • [ 195202-08-5 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 11, p. 6050 - 6055
  • 17
  • [ 951-82-6 ]
  • [ 195202-08-5 ]
Reference: [1] Patent: WO2012/103279, 2012, A2,
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