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[ CAS No. 916578-53-5 ]

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type HazMat fee
Excepted Quantity Free
Inaccessible (Haz class 6.1), Domestic USD 41.00
Inaccessible (Haz class 6.1), International USD 64.00
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 83.00
Accessible (Haz class 3, 4, 5 or 8), International USD 133.00
3d Animation Molecule Structure of 916578-53-5
Chemical Structure| 916578-53-5
Chemical Structure| 916578-53-5
Structure of 916578-53-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 916578-53-5 ]

CAS No. :916578-53-5 MDL No. :MFCD14156082
Formula : C12H16ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :241.71 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 916578-53-5 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.45
TPSA : 38.33 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.86
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 3.43
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.192 mg/ml ; 0.000793 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.109 mg/ml ; 0.000452 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.38
Solubility : 0.0102 mg/ml ; 0.0000421 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 916578-53-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331-H341 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 916578-53-5 ]

* 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 [ 916578-53-5 ]
  • Downstream synthetic route of [ 916578-53-5 ]

[ 916578-53-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 916578-53-5 ]
  • [ 220298-96-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 16, p. 4879 - 4883
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