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[ CAS No. 7205-42-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 7205-42-7
Chemical Structure| 7205-42-7
Chemical Structure| 7205-42-7
Structure of 7205-42-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7205-42-7 ]

CAS No. :7205-42-7 MDL No. :MFCD18256899
Formula : C7H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :RYAOIBVJXQOOJT-UHFFFAOYSA-N
M.W : 167.60 Pubchem ID :58897299
Synonyms :

Calculated chemistry of [ 7205-42-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.86
TPSA : 41.57 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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.415 mg/ml ; 0.00248 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.897 mg/ml ; 0.00535 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.049 mg/ml ; 0.000292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 7205-42-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7205-42-7 ]

* 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 [ 7205-42-7 ]

[ 7205-42-7 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
4,5-Diamino-2-chlor-pyridin, 1.)Orthoessigsaeure-triethylester, Acetanhydrid, 2.)wss.NaOH (erwaermen);
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