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

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14437-03-7
Chemical Structure| 14437-03-7
Structure of 14437-03-7 * Storage: {[proInfo.prStorage]}

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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 ?2

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.

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

[ 14437-03-7 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 14437-03-7 ]
  • [ 71-36-3 ]
  • [ 31224-37-0 ]
YieldReaction ConditionsOperation in experiment
90% at 120℃; for 0.333333h;Sealed tube; Microwave irradiation; General procedure: The 4-substituted methyl (phenylsulfonyl)carbamate was dissolved in the chosen alcohol (2 mL) in a microwave vial, which was closed using an aluminum open-top seal with PTFE-faced septum. The reaction mixture was heated under microwave irradiation at 100-120 oC for 20-60 min. The crude reaction mixture was concentrated under reduced pressure and the residue was purified using silica gel column chromatography to yield the desired (aryl)carbamate.
  • 2
  • [ 80284-00-0 ]
  • [ 14437-03-7 ]
  • 3
  • [ 14437-03-7 ]
  • [ 180972-01-4 ]
  • [ 180972-00-3 ]
  • 4
  • [ 14437-03-7 ]
  • [ 4083-64-1 ]
  • 6
  • [ 70-55-3 ]
  • [ 79-22-1 ]
  • [ 14437-03-7 ]
YieldReaction ConditionsOperation in experiment
70% 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.
  • 8
  • [ 70238-37-8 ]
  • [ 14437-03-7 ]
  • [ 600153-10-4 ]
  • 10
  • [ 2002-03-1 ]
  • [ 14437-03-7 ]
  • [ 13281-72-6 ]
  • 11
  • [ 14437-03-7 ]
  • [ 99-94-5 ]
  • C17H16N4O3S2 [ No CAS ]
  • 12
  • [ 14437-03-7 ]
  • [ 28004-62-8 ]
  • [ 13483-94-8 ]
  • 13
  • [ 108-33-8 ]
  • [ 14437-03-7 ]
  • [ 60198-63-2 ]
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