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[ CAS No. 14437-03-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14437-03-7
Chemical Structure| 14437-03-7
Chemical Structure| 14437-03-7
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Product Details of [ 14437-03-7 ]

CAS No. :14437-03-7 MDL No. :MFCD00453717
Formula : C9H11NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :KNVDHKOSDVFZTO-UHFFFAOYSA-N
M.W : 229.25 Pubchem ID :84437
Synonyms :

Calculated chemistry of [ 14437-03-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.78
TPSA : 80.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.78
Solubility : 3.76 mg/ml ; 0.0164 mol/l
Class : Very soluble
Log S (Ali) : -2.06
Solubility : 2.0 mg/ml ; 0.00874 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.328 mg/ml ; 0.00143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 14437-03-7 ]

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 [ 14437-03-7 ]

* 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 [ 14437-03-7 ]
  • Downstream synthetic route of [ 14437-03-7 ]

[ 14437-03-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 14437-03-7 ]
  • [ 5577-13-9 ]
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 13, p. 1476 - 1478
  • 2
  • [ 70-55-3 ]
  • [ 79-22-1 ]
  • [ 14437-03-7 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With triethylamine In dichloromethane at 0℃; for 0.166667 h;
Stage #2: at 0 - 20℃; for 2.5 h;
General procedure: A solution of a 4-subsituted benzenesulfonamide in dry dichloromethane was placed on an ice bath and cooledto 0 °C after which trimethylamine was added dropwise. The mixture was stirredat 0 °C for 10 min before methyl chloroformate was added dropwise. Afterstirring for an additional 30 min at 0 °C, the ice bath was removed and the reaction mixture was allowed to warm to room temperature over 2 h. The reaction mixture was diluted with dichloromethane, washed with 1 M HCl (aq.),water, and brine in sequence, dried with MgSO4 and concentrated under reduced pressure. The residue was purified by silica gel column chromatography to yield the desired 4-substituted methyl(phenylsulfonyl)carbamate.
Reference: [1] Journal of the Chinese Chemical Society, 2007, vol. 54, # 3, p. 771 - 777
[2] Organic Process Research and Development, 2016, vol. 20, # 2, p. 440 - 445
[3] Tetrahedron Letters, 2016, vol. 57, # 13, p. 1476 - 1478
[4] Journal of Medicinal Chemistry, 2004, vol. 47, # 3, p. 627 - 643
[5] Journal of Medicinal Chemistry, 2017, vol. 60, # 3, p. 1126 - 1141
  • 3
  • [ 67-56-1 ]
  • [ 4083-64-1 ]
  • [ 14437-03-7 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 5, p. 963 - 965
[2] Journal of the American Chemical Society, 2009, vol. 131, # 33, p. 11701 - 11706
[3] Journal of the American Chemical Society, 2008, vol. 130, # 11, p. 3316 - 3318
  • 4
  • [ 5219-81-8 ]
  • [ 616-38-6 ]
  • [ 14437-03-7 ]
Reference: [1] Synthetic Communications, 2011, vol. 41, # 8, p. 1102 - 1111
[2] Chinese Journal of Chemistry, 2010, vol. 28, # 2, p. 164 - 170
  • 5
  • [ 67-56-1 ]
  • [ 941-55-9 ]
  • [ 13939-06-5 ]
  • [ 14437-03-7 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 2681 - 2691
  • 6
  • [ 80284-00-0 ]
  • [ 14437-03-7 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1981, vol. 30, # 11, p. 2116 - 2123[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1981, # 11, p. 2556 - 2563
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