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[ CAS No. 24484-96-6 ] {[proInfo.proName]}

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Chemical Structure| 24484-96-6
Chemical Structure| 24484-96-6
Structure of 24484-96-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 24484-96-6 ]

CAS No. :24484-96-6 MDL No. :MFCD04973545
Formula : C5H4ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LHFAJLRJEULFIT-UHFFFAOYSA-N
M.W : 173.56 Pubchem ID :5150686
Synonyms :
Chemical Name :4-Chloro-5-nitropyridin-2-amine

Calculated chemistry of [ 24484-96-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.47
TPSA : 84.73 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.72
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : -0.77
Consensus Log Po/w : 0.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.4 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -2.33
Solubility : 0.818 mg/ml ; 0.00471 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.66
Solubility : 3.81 mg/ml ; 0.0219 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 24484-96-6 ]

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

Application In Synthesis of [ 24484-96-6 ]

* 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 [ 24484-96-6 ]

[ 24484-96-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1123-63-3 ]
  • [ 24484-96-6 ]
  • [ 1585275-00-8 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; General procedure: Compound 5 was dissolved in anhydrous DMF (10mL) in the presence of anhydrous K2CO3 (2eq), followed by the addition of appropriate substituted phenol (1.1eq) or substituted phenylamine (1.1eq). The reaction mixture was stirred at room temperature overnight. The solvent was removed under reduced pressure, and water (20mL) was added. Extracted with ethyl acetate (2×10mL), and the organic phase was washed with saturated sodium chloride (10mL), and dried over anhydrous Na2SO4 to give the corresponding crude product, which was purified by flash column chromatography (EtOAc : petroleum ether=1:1) to afford compounds 6[21].
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