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[ CAS No. 952479-72-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 952479-72-0
Chemical Structure| 952479-72-0
Chemical Structure| 952479-72-0
Structure of 952479-72-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 952479-72-0 ]

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Product Details of [ 952479-72-0 ]

CAS No. :952479-72-0 MDL No. :MFCD23705459
Formula : C9H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SDKHCZIWSGBXRM-UHFFFAOYSA-N
M.W : 210.62 Pubchem ID :57425145
Synonyms :

Calculated chemistry of [ 952479-72-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.38
TPSA : 54.98 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.359 mg/ml ; 0.0017 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.324 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0517 mg/ml ; 0.000245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 952479-72-0 ]

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

Application In Synthesis of [ 952479-72-0 ]

* 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.

  • Downstream synthetic route of [ 952479-72-0 ]
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