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[ CAS No. 22146-59-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22146-59-4
Chemical Structure| 22146-59-4
Chemical Structure| 22146-59-4
Structure of 22146-59-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22146-59-4 ]

CAS No. :22146-59-4 MDL No. :MFCD08275827
Formula : C8H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WPPXAQGLXQAVTE-ZCFIWIBFSA-N
M.W : 173.21 Pubchem ID :11469346
Synonyms :

Calculated chemistry of [ 22146-59-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.08
TPSA : 66.4 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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : 0.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.22
Solubility : 10.5 mg/ml ; 0.0607 mol/l
Class : Very soluble
Log S (Ali) : -1.88
Solubility : 2.29 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.9
Solubility : 22.0 mg/ml ; 0.127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 22146-59-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22146-59-4 ]

* 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 [ 22146-59-4 ]
  • Downstream synthetic route of [ 22146-59-4 ]

[ 22146-59-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22146-59-4 ]
  • [ 20859-02-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1968, vol. 41, p. 2178 - 2179
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