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[ CAS No. 3383-21-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3383-21-9
Chemical Structure| 3383-21-9
Structure of 3383-21-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3383-21-9 ]

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Product Details of [ 3383-21-9 ]

CAS No. :3383-21-9 MDL No. :MFCD00001647
Formula : C14H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NOUZOVBGCDDMSX-UHFFFAOYSA-N
M.W : 220.31 Pubchem ID :76915
Synonyms :

Calculated chemistry of [ 3383-21-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.23
TPSA : 34.14 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) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 3.08
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.164 mg/ml ; 0.000745 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0492 mg/ml ; 0.000223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.122 mg/ml ; 0.000556 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.86

Safety of [ 3383-21-9 ]

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 [ 3383-21-9 ]

* 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 [ 3383-21-9 ]
  • Downstream synthetic route of [ 3383-21-9 ]

[ 3383-21-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 3383-21-9 ]
  • [ 1643-39-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 6, p. 1179 - 1182
[2] Dalton Transactions, 2012, vol. 41, # 39, p. 11980 - 11983
[3] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 17, p. 5850 - 5865
[4] Journal of Organometallic Chemistry, 2000, vol. 614-615, p. 283 - 293
[5] Russian Journal of Organic Chemistry, 2006, vol. 42, # 11, p. 1653 - 1661
[6] Russian Chemical Bulletin, 1995, vol. 44, # 9, p. 1720 - 1724[7] Izvestiya Akademi Nauk, Seriya Khimicheskaya, 1995, # 9, p. 1789 - 1793
[8] J. Gen. Chem. USSR (Engl. Transl.), 1986, vol. 56, p. 765 - 768[9] Zhurnal Obshchei Khimii, 1986, vol. 56, # 4, p. 869 - 872
[10] European Journal of Medicinal Chemistry, 2012, vol. 57, p. 362 - 372
[11] Journal of Organic Chemistry, 2017, vol. 82, # 5, p. 2375 - 2385
  • 2
  • [ 1188-01-8 ]
  • [ 3383-21-9 ]
  • [ 3997-91-9 ]
  • [ 1643-39-6 ]
Reference: [1] Molecules, 2005, vol. 10, # 3, p. 760 - 770
  • 3
  • [ 615-82-7 ]
  • [ 3383-21-9 ]
  • [ 1643-39-6 ]
Reference: [1] Molecules, 2005, vol. 10, # 3, p. 760 - 770
  • 4
  • [ 3383-21-9 ]
  • [ 201023-39-4 ]
  • [ 1643-39-6 ]
Reference: [1] Molecules, 2005, vol. 10, # 3, p. 760 - 770
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