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[ CAS No. 30611-21-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 30611-21-3
Chemical Structure| 30611-21-3
Chemical Structure| 30611-21-3
Structure of 30611-21-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 30611-21-3 ]

CAS No. :30611-21-3 MDL No. :MFCD09031818
Formula : C13H16O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LSDGSJYZSOPREL-UHFFFAOYSA-N
M.W : 220.26 Pubchem ID :13793423
Synonyms :

Calculated chemistry of [ 30611-21-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.34
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.2
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.297 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.088 mg/ml ; 0.000399 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0205 mg/ml ; 0.0000931 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 30611-21-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 30611-21-3 ]

* 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 [ 30611-21-3 ]
  • Downstream synthetic route of [ 30611-21-3 ]

[ 30611-21-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 66534-32-5 ]
  • [ 1571-08-0 ]
  • [ 30611-21-3 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 12, p. 2515 - 2517
  • 2
  • [ 638-29-9 ]
  • [ 30611-21-3 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 24, p. 7329 - 7335
[2] Journal of medicinal chemistry, 1970, vol. 13, # 3, p. 497 - 503
  • 3
  • [ 30611-20-2 ]
  • [ 30611-21-3 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 24, p. 7329 - 7335
  • 4
  • [ 709-24-0 ]
  • [ 30611-21-3 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 24, p. 7329 - 7335
  • 5
  • [ 79784-62-6 ]
  • [ 74-88-4 ]
  • [ 30611-21-3 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 24, p. 7329 - 7335
  • 6
  • [ 1571-08-0 ]
  • [ 30611-21-3 ]
Reference: [1] Patent: WO2018/140338, 2018, A1,
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 21, p. 5701 - 5710
  • 7
  • [ 7295-44-5 ]
  • [ 30611-21-3 ]
Reference: [1] Journal of medicinal chemistry, 1970, vol. 13, # 3, p. 497 - 503
  • 8
  • [ 67-56-1 ]
  • [ 30611-20-2 ]
  • [ 30611-21-3 ]
Reference: [1] Journal of medicinal chemistry, 1970, vol. 13, # 3, p. 497 - 503
  • 9
  • [ 693-04-9 ]
  • [ 7377-26-6 ]
  • [ 30611-21-3 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 30, p. 5381 - 5384
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