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[ CAS No. 14446-47-0 ] {[proInfo.proName]}

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Chemical Structure| 14446-47-0
Chemical Structure| 14446-47-0
Structure of 14446-47-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 14446-47-0 ]

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Product Details of [ 14446-47-0 ]

CAS No. :14446-47-0 MDL No. :MFCD20483376
Formula : C3H8ClNS Boiling Point : -
Linear Structure Formula :- InChI Key :MPGQQQKGAXDBDN-UHFFFAOYSA-N
M.W : 125.62 Pubchem ID :12444283
Synonyms :

Calculated chemistry of [ 14446-47-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.69
TPSA : 37.33 ?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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 0.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.32
Solubility : 5.95 mg/ml ; 0.0474 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 4.0 mg/ml ; 0.0318 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.77
Solubility : 21.2 mg/ml ; 0.169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 14446-47-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14446-47-0 ]

* 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 [ 14446-47-0 ]

[ 14446-47-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 14446-47-0 ]
  • [ 84348-37-8 ]
  • [ 401564-36-1 ]
YieldReaction ConditionsOperation in experiment
85.1% Put 350.0g of intermediate III into the three-necked bottle, add 2800g of dichloromethane, reduce the temperature to -5~0C , add 162.8g of triethylamine A dropwise, stir at 0~5C for 0.5hThen add 204.1g of pivaloyl chloride and keep at 0~5C for 2h.Add 210.0g of thiazolidine hydrochloride at a temperature of -5~5 C, stir for 0.5h, add 234.5g of triethylamine B dropwise, and keep stirring for 1.5h after the completion of the drip. After the stirring is complete, add 1400g of water and stir until dissolved The layers were separated and the organic layer was washed with 1400g 3.75% hydrochloric acid solution, then with 1400g 5.66% sodium bicarbonate solution, and then with 1400g water. After the organic phase was concentrated to dryness,Add 1700g of isopropanol and stir, lower the temperature to 3 5 , stir for 1.5h and then filter with suction.After drying, 390.3g of product was obtained with a yield = 85.1%.
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