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[ CAS No. 1146290-36-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1146290-36-9
Chemical Structure| 1146290-36-9
Chemical Structure| 1146290-36-9
Structure of 1146290-36-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1146290-36-9 ]

CAS No. :1146290-36-9 MDL No. :MFCD11858095
Formula : C6H3ClFNO4S Boiling Point : -
Linear Structure Formula :- InChI Key :FNCNMVPZFVXQTL-UHFFFAOYSA-N
M.W : 239.61 Pubchem ID :45791429
Synonyms :

Calculated chemistry of [ 1146290-36-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.3
TPSA : 88.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : -0.28
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.491 mg/ml ; 0.00205 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.108 mg/ml ; 0.00045 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.595 mg/ml ; 0.00248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 1146290-36-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1146290-36-9 ]

* 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 [ 1146290-36-9 ]
  • Downstream synthetic route of [ 1146290-36-9 ]

[ 1146290-36-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1242618-52-5 ]
  • [ 1146290-36-9 ]
YieldReaction ConditionsOperation in experiment
76% With 1,3-dichloro-5,5-dimethylhydantoin In water; acetic acid; acetonitrile at 0℃; for 3 h; To a cooled solution of 10 (10.5 g, 40.0 mmol) in CH3CN-HOAc-H2O (400 mL, 5 mL, 10 mL) was added 1,3-dichloro-5,5-dimethylhydantoin (15.8 g, 80.0 mmol) portionwise at 0 °C. After stirring at 0 °C for 3 h, the reaction mixture was concentrated to near dryness in vacuo. The crude product was diluted with CH2Cl2 (500 mL), and the solution was cooled down to ~0 °C. 5percent aqueous NaHCO3 (550 mL) was added slowly at <10 °C, the mixture was stirred at 0 °C for 15 min, The separated organic layer was washed with cooled brine, dried over anhydrous Na2SO4, filtered and concentrated in vacuo. This liquid product was used without further purification. Small amount of the analytical pure sample was obtained by preparative TLC plate (9:1 hexanes/EtOAc) to afford 12 (71percent yield) as a pale yellow solid, mp 44-45 °C (lit15 45-47 °C). 1H NMR (CDCl3) δ 8.32 (dd, J = 9.0, 5.0 Hz, 1H, Ar-H), 7.64 (dd, J = 7.5, 2.5 Hz, 1H, Ar-H), 7.61-7.57 (m, 1H, Ar-H).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 4, p. 1569 - 1574
[2] Tetrahedron, 2010, vol. 66, # 32, p. 5982 - 5986
[3] Patent: WO2017/156181, 2017, A1, . Location in patent: Paragraph 00363
  • 2
  • [ 369-34-6 ]
  • [ 1146290-36-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 4, p. 1569 - 1574
[2] Patent: WO2017/156181, 2017, A1,
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