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[ CAS No. 36077-41-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 36077-41-5
Chemical Structure| 36077-41-5
Structure of 36077-41-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 36077-41-5 ]

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Product Details of [ 36077-41-5 ]

CAS No. :36077-41-5 MDL No. :MFCD00038327
Formula : C12H24N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :AZLASBBHHSLQDB-GUBZILKMSA-N
M.W : 244.33 Pubchem ID :7010534
Synonyms :

Calculated chemistry of [ 36077-41-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 67.28
TPSA : 92.42 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : -1.64
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.21
Solubility : 393.0 mg/ml ; 1.61 mol/l
Class : Highly soluble
Log S (Ali) : 0.21
Solubility : 396.0 mg/ml ; 1.62 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.45
Solubility : 8.59 mg/ml ; 0.0352 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.87

Safety of [ 36077-41-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 36077-41-5 ]

* 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 [ 36077-41-5 ]
  • Downstream synthetic route of [ 36077-41-5 ]

[ 36077-41-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 35661-60-0 ]
  • [ 71989-23-6 ]
  • [ 36077-41-5 ]
Reference: [1] Marine Drugs, 2013, vol. 11, # 12, p. 4834 - 4857
  • 2
  • [ 2577-46-0 ]
  • [ 36077-41-5 ]
Reference: [1] Journal of Biological Chemistry, 1952, vol. 199, p. 801,808
[2] Bulletin of the Chemical Society of Japan, 1973, vol. 46, p. 2190 - 2193
[3] Russian Journal of Organic Chemistry, 2015, vol. 51, # 5, p. 615 - 618[4] Zh. Org. Khim., 2015, vol. 51, # 5, p. 637 - 640,4
  • 3
  • [ 42537-96-2 ]
  • [ 36077-41-5 ]
Reference: [1] Journal of Biological Chemistry, 1952, vol. 199, p. 801,808
[2] Bulletin of the Chemical Society of Japan, 1973, vol. 46, p. 2190 - 2193
  • 4
  • [ 2018-66-8 ]
  • [ 36077-41-5 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1973, vol. 46, p. 2190 - 2193
  • 5
  • [ 4817-98-5 ]
  • [ 36077-41-5 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1973, vol. 46, p. 2190 - 2193
  • 6
  • [ 13139-15-6 ]
  • [ 36077-41-5 ]
Reference: [1] Russian Journal of Organic Chemistry, 2015, vol. 51, # 5, p. 615 - 618[2] Zh. Org. Khim., 2015, vol. 51, # 5, p. 637 - 640,4
  • 7
  • [ 53613-22-2 ]
  • [ 36077-41-5 ]
Reference: [1] Russian Journal of Organic Chemistry, 2015, vol. 51, # 5, p. 615 - 618[2] Zh. Org. Khim., 2015, vol. 51, # 5, p. 637 - 640,4
  • 8
  • [ 65057-75-2 ]
  • [ 36077-41-5 ]
Reference: [1] Russian Journal of Organic Chemistry, 2015, vol. 51, # 5, p. 615 - 618[2] Zh. Org. Khim., 2015, vol. 51, # 5, p. 637 - 640,4
  • 9
  • [ 76863-45-1 ]
  • [ 36077-41-5 ]
Reference: [1] Journal of Biological Chemistry, 1952, vol. 199, p. 801,808
  • 10
  • [ 2577-46-0 ]
  • [ 1480-30-4 ]
  • [ 36077-41-5 ]
Reference: [1] Russian Journal of Organic Chemistry, 2015, vol. 51, # 5, p. 615 - 618[2] Zh. Org. Khim., 2015, vol. 51, # 5, p. 637 - 640,4
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