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[ CAS No. 1053656-51-1 ] {[proInfo.proName]}

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Chemical Structure| 1053656-51-1
Chemical Structure| 1053656-51-1
Structure of 1053656-51-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1053656-51-1 ]

CAS No. :1053656-51-1 MDL No. :MFCD11109462
Formula : C14H20N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :ZCUHIQJCEMMTLK-UHFFFAOYSA-N
M.W : 312.39 Pubchem ID :45489909
Synonyms :

Calculated chemistry of [ 1053656-51-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.64
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.38
TPSA : 96.97 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.49
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.308 mg/ml ; 0.000986 mol/l
Class : Soluble
Log S (Ali) : -3.97
Solubility : 0.0331 mg/ml ; 0.000106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.467 mg/ml ; 0.0015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.47

Safety of [ 1053656-51-1 ]

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 [ 1053656-51-1 ]

* 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.

  • Upstream synthesis route of [ 1053656-51-1 ]
  • Downstream synthetic route of [ 1053656-51-1 ]

[ 1053656-51-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 16982-21-1 ]
  • [ 188869-05-8 ]
  • [ 1053656-51-1 ]
YieldReaction ConditionsOperation in experiment
60% With sodium hydrogencarbonate In isopropyl alcohol for 12 h; Reflux Compound 18 9 (4.0g, 14.4mmol) was dissolved in IPA (25mL). 20 Ethyl thioxamate (1.60g, 12.0mmol) and 146 NaHCO3 (2.01g, 24.0mmol) were added. The mixture was refluxed for 12h, followed by concentration. The residue was taken in 63 water and extracted with dichloromethane. The organic layer was washed with water, brine and dried over anhydrous Na2SO4 and concentrated to the desired compound (2.2g, 60percent), which is pure enough for the next step. mp: 138–140°C; 1H NMR (300MHz, CDCl3): δ 4.71(s, 2H), 4.48(q, J=12Hz, 2H,), 3.72(m, 2H), 2.96(t, J=5.4Hz, 2H), 2.41(t, J=6.3Hz, 2H), 1,51(s, 9H), 1,44(t, J=1.2Hz, 3H,); MS (ESI) m/z: 335.1 [M+Na]+.
Reference： [1] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 23-24, p. 5987 - 5999
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 2, p. 443 - 454
  • 2
  • [ 79099-07-3 ]
  • [ 1053656-51-1 ]
Reference： [1] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 23-24, p. 5987 - 5999
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