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[ CAS No. 24621-70-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 24621-70-3
Chemical Structure| 24621-70-3
Chemical Structure| 24621-70-3
Structure of 24621-70-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 24621-70-3 ]

CAS No. :24621-70-3 MDL No. :MFCD00030195
Formula : C9H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :XEEANGGQJOWRTG-UHFFFAOYSA-N
M.W : 147.17 Pubchem ID :98783
Synonyms :

Calculated chemistry of [ 24621-70-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.43
TPSA : 36.02 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.32 mg/ml ; 0.00896 mol/l
Class : Soluble
Log S (Ali) : -1.55
Solubility : 4.12 mg/ml ; 0.028 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.119 mg/ml ; 0.000809 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 24621-70-3 ]

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

Application In Synthesis of [ 24621-70-3 ]

* 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 [ 24621-70-3 ]
  • Downstream synthetic route of [ 24621-70-3 ]

[ 24621-70-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 24621-70-3 ]
  • [ 21109-25-1 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 32, p. 7792 - 7798
  • 2
  • [ 24621-70-3 ]
  • [ 32588-36-6 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 38, p. 7183 - 7186
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