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[ CAS No. 80466-79-1 ] {[proInfo.proName]}

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Chemical Structure| 80466-79-1
Chemical Structure| 80466-79-1
Structure of 80466-79-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 80466-79-1 ]

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Product Details of [ 80466-79-1 ]

CAS No. :80466-79-1 MDL No. :MFCD00052554
Formula : C5H6ClNO3S Boiling Point : -
Linear Structure Formula :- InChI Key :GZLPFEYTAAXJCP-UHFFFAOYSA-N
M.W : 195.62 Pubchem ID :2736319
Synonyms :

Calculated chemistry of [ 80466-79-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.52
TPSA : 68.55 ?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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : 1.27
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.65 mg/ml ; 0.00845 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.16 mg/ml ; 0.00595 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.541 mg/ml ; 0.00277 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.79

Safety of [ 80466-79-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 80466-79-1 ]

* 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 [ 80466-79-1 ]

[ 80466-79-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 80466-79-1 ]
  • [ 272-97-9 ]
  • [ 212690-32-9 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In water; acetonitrile; Petroleum ether; Example 2 Process (a): 1.4 g (10 mmol) of potassium carbonate are added to a solution of 1.2 g (10 mMol) of 1H-imidazo[4,5-c]pyridine in 30 ml of acetonitrile, and the mixture is stirred at 20 C. for 10 minutes. The mixture is then admixed with 1.9 g (10 mmol) of 3,5dimethylisoxazole-4-sulphonyl chloride and stirred at 20 C. for 20 hours. The reaction mixture is subsequently poured into 150 ml of water. The resulting mixture is extracted twice with 70 ml of ethyl acetate each time. The combined organic phases are dried over sodium sulphate and concentrated under reduced pressure. The residue is stirred with 20 ml of petroleum ether and the resulting solid is filtered off land dried. This gives 1.6 g (57% of theory) of 1-(3,5-dimethyl-isoxazole-4-sulphonyl)-1H-imidazo[4,5-c]pyridine as a yellow solid of melting point 130-135 C.
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