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[ CAS No. 6682-69-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6682-69-5
Chemical Structure| 6682-69-5
Chemical Structure| 6682-69-5
Structure of 6682-69-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6682-69-5 ]

CAS No. :6682-69-5 MDL No. :MFCD01098836
Formula : C11H12O Boiling Point : -
Linear Structure Formula :- InChI Key :NXOHUHPRFMGJSZ-UHFFFAOYSA-N
M.W : 160.21 Pubchem ID :522229
Synonyms :

Calculated chemistry of [ 6682-69-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.42
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.7
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.313 mg/ml ; 0.00195 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.653 mg/ml ; 0.00408 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0212 mg/ml ; 0.000132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 6682-69-5 ]

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 [ 6682-69-5 ]

* 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 [ 6682-69-5 ]
  • Downstream synthetic route of [ 6682-69-5 ]

[ 6682-69-5 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 618084-17-6 ]
  • [ 6682-69-5 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 24, p. 4653 - 4656
[2] Journal of Organic Chemistry, 2005, vol. 70, # 4, p. 1316 - 1327
  • 2
  • [ 42287-87-6 ]
  • [ 6682-69-5 ]
Reference: [1] Angewandte Chemie - International Edition, 1999, vol. 38, # 15, p. 2267 - 2270
[2] Journal of the American Chemical Society, 1944, vol. 66, p. 1207,1208
[3] Louvain Medical, 1974, vol. 93, # 4, p. 189 - 194
[4] Louvain Medical, 1974, vol. 93, # 4, p. 189 - 194
  • 3
  • [ 22422-22-6 ]
  • [ 6682-69-5 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
[2] Phosphorus, Sulfur and Silicon and the Related Elements, 1994, vol. 91, # 1-4, p. 69 - 80
[3] Bulletin de la Societe Chimique de France, 1969, p. 1981 - 1989
[4] Journal of Heterocyclic Chemistry, 1987, vol. 24, # 3, p. 677 - 682
  • 4
  • [ 5779-95-3 ]
  • [ 6682-69-5 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 4, p. 1316 - 1327
[2] Organic Letters, 2003, vol. 5, # 24, p. 4653 - 4656
  • 5
  • [ 313058-71-8 ]
  • [ 6682-69-5 ]
Reference: [1] Angewandte Chemie - International Edition, 1999, vol. 38, # 15, p. 2267 - 2270
  • 6
  • [ 1685-82-1 ]
  • [ 6682-69-5 ]
  • [ 1685-81-0 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 14, p. 2435 - 2438
  • 7
  • [ 27129-86-8 ]
  • [ 6682-69-5 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1207,1208
  • 8
  • [ 683215-34-1 ]
  • [ 6682-69-5 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1207,1208
  • 9
  • [ 100217-83-2 ]
  • [ 6682-69-5 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1207,1208
  • 10
  • [ 50690-12-5 ]
  • [ 6682-69-5 ]
  • [ 1667-01-2 ]
  • [ 4408-60-0 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 49, p. 16789 - 16794
  • 11
  • [ 108-38-3 ]
  • [ 6682-69-5 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1994, vol. 91, # 1-4, p. 69 - 80
[2] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
  • 12
  • [ 50690-12-5 ]
  • [ 6682-69-5 ]
  • [ 1667-01-2 ]
  • [ 41841-19-4 ]
  • [ 99376-43-9 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 26, p. 5612 - 5615
[2] Journal of Organic Chemistry, 1985, vol. 50, # 26, p. 5612 - 5615
  • 13
  • [ 108-38-3 ]
  • [ 625-36-5 ]
  • [ 6682-69-5 ]
Reference: [1] Journal of the American Chemical Society, 1966, vol. 88, # 12, p. 2838 - 2844
  • 14
  • [ 65080-42-4 ]
  • [ 6682-69-5 ]
  • [ 1220167-02-1 ]
  • [ 65-85-0 ]
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 48, p. 4245 - 4250
  • 15
  • [ 67-56-1 ]
  • [ 50690-12-5 ]
  • [ 6682-69-5 ]
  • [ 1667-01-2 ]
  • [ 41841-19-4 ]
  • [ 99376-43-9 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 26, p. 5612 - 5615
  • 16
  • [ 65080-42-4 ]
  • [ 6682-69-5 ]
  • [ 1220167-02-1 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 11, p. 1512 - 1516
[2] Tetrahedron Letters, 2010, vol. 51, # 11, p. 1512 - 1516
[3] Tetrahedron Letters, 2013, vol. 54, # 52, p. 7175 - 7179
[4] Tetrahedron Letters, 2013, vol. 54, # 52, p. 7175 - 7179
  • 17
  • [ 1685-82-1 ]
  • [ 6682-69-5 ]
  • [ 1685-81-0 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 14, p. 2435 - 2438
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