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[ CAS No. 50635-21-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50635-21-7
Chemical Structure| 50635-21-7
Structure of 50635-21-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50635-21-7 ]

CAS No. :50635-21-7 MDL No. :MFCD00184705
Formula : C9H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :PLUADOZOKWWDIF-UHFFFAOYSA-N
M.W : 147.17 Pubchem ID :4606836
Synonyms :

Calculated chemistry of [ 50635-21-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.46
TPSA : 33.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.598 mg/ml ; 0.00406 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.469 mg/ml ; 0.00319 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.149 mg/ml ; 0.00101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 50635-21-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50635-21-7 ]

* 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 [ 50635-21-7 ]
  • Downstream synthetic route of [ 50635-21-7 ]

[ 50635-21-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 107-14-2 ]
  • [ 95-48-7 ]
  • [ 50635-21-7 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 18, p. 3333 - 3335
[2] Journal of the American Chemical Society, 1947, vol. 69, p. 1688,1690
[3] Journal of Pharmacology and Experimental Therapeutics, 2000, vol. 292, # 3, p. 1135 - 1145
  • 2
  • [ 95-48-7 ]
  • [ 590-17-0 ]
  • [ 50635-21-7 ]
Reference: [1] ACS Combinatorial Science, 2014, vol. 16, # 2, p. 85 - 91
  • 3
  • [ 22560-43-6 ]
  • [ 50635-21-7 ]
Reference: [1] Journal of the Chemical Society, 1920, vol. 117, p. 1541
  • 4
  • [ 1878-49-5 ]
  • [ 50635-21-7 ]
Reference: [1] Journal of the Chemical Society, 1920, vol. 117, p. 1541
  • 5
  • [ 15516-43-5 ]
  • [ 50635-21-7 ]
Reference: [1] Journal of the Chemical Society, 1920, vol. 117, p. 1541
  • 6
  • [ 95-48-7 ]
  • [ 50635-21-7 ]
Reference: [1] Journal of the Chemical Society, 1920, vol. 117, p. 1541
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