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[ CAS No. 768-91-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 768-91-2
Chemical Structure| 768-91-2
Chemical Structure| 768-91-2
Structure of 768-91-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 768-91-2 ]

CAS No. :768-91-2 MDL No. :MFCD00216215
Formula : C11H18 Boiling Point : -
Linear Structure Formula :- InChI Key :UZUCFTVAWGRMTQ-UHFFFAOYSA-N
M.W : 150.26 Pubchem ID :136607
Synonyms :

Calculated chemistry of [ 768-91-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.39
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 4.22
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 4.72
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 3.58

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0558 mg/ml ; 0.000371 mol/l
Class : Soluble
Log S (Ali) : -3.93
Solubility : 0.0176 mg/ml ; 0.000117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.31
Solubility : 0.729 mg/ml ; 0.00485 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.9

Safety of [ 768-91-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 768-91-2 ]

* 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 [ 768-91-2 ]
  • Downstream synthetic route of [ 768-91-2 ]

[ 768-91-2 ] Synthesis Path-Upstream   1~22

  • 1
  • [ 281-23-2 ]
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Reference: [1] Petroleum Chemistry, 2006, vol. 46, # 3, p. 159 - 163
  • 2
  • [ 876-53-9 ]
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Reference: [1] Canadian Journal of Chemistry, 1987, vol. 65, p. 2428 - 2433
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Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
[3] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1981, vol. 30, # 12, p. 2370[4] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1981, # 12, p. 2839
  • 4
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Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 7, p. 1203 - 1208[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 7, p. 1357 - 1363
[3] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 7, p. 1203 - 1208[4] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 7, p. 1357 - 1363
  • 5
  • [ 75-76-3 ]
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Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 7, p. 1203 - 1208[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 7, p. 1357 - 1363
[3] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 7, p. 1203 - 1208[4] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 7, p. 1357 - 1363
  • 6
  • [ 75-76-3 ]
  • [ 281-23-2 ]
  • [ 702-79-4 ]
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Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
  • 7
  • [ 768-90-1 ]
  • [ 75-76-3 ]
  • [ 702-79-4 ]
  • [ 1687-36-1 ]
  • [ 707-35-7 ]
  • [ 768-91-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
[3] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[4] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
  • 8
  • [ 75-76-3 ]
  • [ 935-56-8 ]
  • [ 702-79-4 ]
  • [ 1687-36-1 ]
  • [ 707-35-7 ]
  • [ 768-91-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
[3] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[4] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
  • 9
  • [ 75-76-3 ]
  • [ 281-23-2 ]
  • [ 702-79-4 ]
  • [ 707-35-7 ]
  • [ 768-91-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
  • 10
  • [ 768-90-1 ]
  • [ 75-76-3 ]
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  • [ 281-23-2 ]
  • [ 707-35-7 ]
  • [ 768-91-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
  • 11
  • [ 702-77-2 ]
  • [ 75-16-1 ]
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  • [ 768-91-2 ]
Reference: [1] Canadian Journal of Chemistry, 1987, vol. 65, p. 2428 - 2433
  • 12
  • [ 876-53-9 ]
  • [ 75-16-1 ]
  • [ 702-79-4 ]
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Reference: [1] Canadian Journal of Chemistry, 1987, vol. 65, p. 2428 - 2433
  • 13
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  • [ 108-88-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 44, p. 11564 - 11568[2] Angew. Chem., 2013, vol. 125, # 44, p. 11778 - 11782,5
  • 14
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  • [ 281-23-2 ]
  • [ 1687-36-1 ]
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Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
  • 15
  • [ 696-29-7 ]
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  • [ 493-02-7 ]
  • [ 770-69-4 ]
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  • [ 768-91-2 ]
Reference: [1] J. Appl. Chem. USSR (Engl. Transl.), 1984, vol. 57, # 7, p. 1545 - 1546[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1984, vol. 57, # 7, p. 1657 - 1659
  • 16
  • [ 1678-98-4 ]
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  • [ 493-02-7 ]
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Reference: [1] J. Appl. Chem. USSR (Engl. Transl.), 1984, vol. 57, # 7, p. 1545 - 1546[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1984, vol. 57, # 7, p. 1657 - 1659
  • 17
  • [ 1678-91-7 ]
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  • [ 1687-36-1 ]
  • [ 493-02-7 ]
  • [ 770-69-4 ]
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  • [ 768-91-2 ]
Reference: [1] J. Appl. Chem. USSR (Engl. Transl.), 1984, vol. 57, # 7, p. 1545 - 1546[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1984, vol. 57, # 7, p. 1657 - 1659
  • 18
  • [ 82166-21-0 ]
  • [ 702-79-4 ]
  • [ 1687-36-1 ]
  • [ 493-02-7 ]
  • [ 770-69-4 ]
  • [ 707-35-7 ]
  • [ 768-91-2 ]
Reference: [1] J. Appl. Chem. USSR (Engl. Transl.), 1984, vol. 57, # 7, p. 1545 - 1546[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1984, vol. 57, # 7, p. 1657 - 1659
  • 19
  • [ 768-90-1 ]
  • [ 75-76-3 ]
  • [ 702-79-4 ]
  • [ 281-23-2 ]
  • [ 1687-36-1 ]
  • [ 707-35-7 ]
  • [ 768-91-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
  • 20
  • [ 75-76-3 ]
  • [ 935-56-8 ]
  • [ 702-79-4 ]
  • [ 281-23-2 ]
  • [ 1687-36-1 ]
  • [ 707-35-7 ]
  • [ 768-91-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
  • 21
  • [ 75-76-3 ]
  • [ 281-23-2 ]
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  • [ 1687-36-1 ]
  • [ 707-35-7 ]
  • [ 768-91-2 ]
  • [ 2109-06-0 ]
  • [ 30904-21-3 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
  • 22
  • [ 75-16-1 ]
  • [ 111035-07-5 ]
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  • [ 53398-55-3 ]
  • [ 768-91-2 ]
Reference: [1] Canadian Journal of Chemistry, 1987, vol. 65, p. 2428 - 2433
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