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[ CAS No. 73576-33-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 73576-33-7
Chemical Structure| 73576-33-7
Structure of 73576-33-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 73576-33-7 ]

CAS No. :73576-33-7 MDL No. :MFCD03840198
Formula : C7H10ClN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SPMMDFHRMVXLLO-UHFFFAOYSA-N
M.W : 171.63 Pubchem ID :2773619
Synonyms :

Calculated chemistry of [ 73576-33-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.03
TPSA : 51.8 ?2

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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.556 mg/ml ; 0.00324 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.347 mg/ml ; 0.00202 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.322 mg/ml ; 0.00187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 73576-33-7 ]

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

Application In Synthesis of [ 73576-33-7 ]

* 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 [ 73576-33-7 ]
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