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[ CAS No. 7321-93-9 ] {[proInfo.proName]}

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Chemical Structure| 7321-93-9
Chemical Structure| 7321-93-9
Structure of 7321-93-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7321-93-9 ]

CAS No. :7321-93-9 MDL No. :MFCD00234054
Formula : C5H4Cl2N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FBGVTWONYOCYGA-UHFFFAOYSA-N
M.W : 163.01 Pubchem ID :595729
Synonyms :

Calculated chemistry of [ 7321-93-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.66
TPSA : 38.91 ?2

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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.575 mg/ml ; 0.00353 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.04 mg/ml ; 0.00639 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.211 mg/ml ; 0.00129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 7321-93-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7321-93-9 ]

* 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 [ 7321-93-9 ]
  • Downstream synthetic route of [ 7321-93-9 ]

[ 7321-93-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7321-93-9 ]
  • [ 405230-82-2 ]
Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
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