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[ CAS No. 144494-65-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 144494-65-5
Chemical Structure| 144494-65-5
Structure of 144494-65-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 144494-65-5 ]

CAS No. :144494-65-5 MDL No. :MFCD05237246
Formula : C22H36N2O5S Boiling Point : -
Linear Structure Formula :- InChI Key :COKMIXFXJJXBQG-NRFANRHFSA-N
M.W : 440.60 Pubchem ID :60947
Synonyms :
L700462;MK383

Calculated chemistry of [ 144494-65-5 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.68
Num. rotatable bonds : 14
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 123.34
TPSA : 113.11 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 3.65
Log Po/w (MLOGP) : -0.59
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.886 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.171 mg/ml ; 0.000389 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.26
Solubility : 0.000244 mg/ml ; 0.000000555 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.13

Safety of [ 144494-65-5 ]

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 [ 144494-65-5 ]

* 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 [ 144494-65-5 ]
  • Downstream synthetic route of [ 144494-65-5 ]

[ 144494-65-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 149490-61-9 ]
  • [ 144494-65-5 ]
YieldReaction ConditionsOperation in experiment
475 g at 60℃; for 6 h; Compound 6 (500.0 g, 1.1 mol) and 10percent palladium on charcoal (25.0 g) was dissolved in acetic acid (5.0 liters, 5percent by weight) under the conditions of hydrogen pressure 1.50MPa and stirred at 60 ° C for 6 h. The catalyst was removed by filtration. The filtrate was concentrated to dryness, to the residue was added acetic acid (500 ml) and water (500 ml), stirred for 1 hour ,filtered, a white solid (475.0 g) was obtained. Melting point: 220.0~221.5. The above solid was dissolved in ethyl formate (5.0 liters), a solution of concentrated hydrochloric acid (150 ml) was added dropwise with stirring. After stirring, the mixture was stirred at room temperature for 6 hours.filtered,the filter cake was washed with ethyl acetate and dried under vacuum at 45 ° C for 10 hours to obtain white solid 1 (516.2 g, 95.7percent).
Reference: [1] Tetrahedron, 1993, vol. 49, # 26, p. 5767 - 5776
[2] Patent: CN104447509, 2016, B, . Location in patent: Paragraph 0040-0042
  • 2
  • [ 108-89-4 ]
  • [ 144494-65-5 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 26, p. 5767 - 5776
  • 3
  • [ 5264-17-5 ]
  • [ 144494-65-5 ]
Reference: [1] Patent: CN104447509, 2016, B,
  • 4
  • [ 949-67-7 ]
  • [ 144494-65-5 ]
Reference: [1] Patent: CN104447509, 2016, B,
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