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[ CAS No. 2620-50-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2620-50-0
Chemical Structure| 2620-50-0
Chemical Structure| 2620-50-0
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Product Details of [ 2620-50-0 ]

CAS No. :2620-50-0 MDL No. :MFCD00005840
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZILSBZLQGRBMOR-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :75799
Synonyms :

Calculated chemistry of [ 2620-50-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.18
TPSA : 44.48 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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.69 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 7.49 mg/ml ; 0.0495 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.0 mg/ml ; 0.00664 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 2620-50-0 ]

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

Application In Synthesis of [ 2620-50-0 ]

* 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 [ 2620-50-0 ]
  • Downstream synthetic route of [ 2620-50-0 ]

[ 2620-50-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2620-50-0 ]
  • [ 4659-45-4 ]
  • [ 349438-38-6 ]
Reference: [1] Journal of Biological Chemistry, 2010, vol. 285, # 2, p. 943 - 952
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