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[ CAS No. 376347-09-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 376347-09-0
Chemical Structure| 376347-09-0
Chemical Structure| 376347-09-0
Structure of 376347-09-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 376347-09-0 ]

CAS No. :376347-09-0 MDL No. :MFCD12776133
Formula : C8H11NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :VPZIJOVNCXBFON-UHFFFAOYSA-N
M.W : 201.24 Pubchem ID :60661236
Synonyms :

Calculated chemistry of [ 376347-09-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.84
TPSA : 74.78 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) : -7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : 0.0
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.23
Solubility : 11.8 mg/ml ; 0.0587 mol/l
Class : Very soluble
Log S (Ali) : -1.12
Solubility : 15.2 mg/ml ; 0.0756 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.51 mg/ml ; 0.00254 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 376347-09-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 376347-09-0 ]

* 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 [ 376347-09-0 ]

[ 376347-09-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 93884-11-8 ]
  • [ 376347-09-0 ]
YieldReaction ConditionsOperation in experiment
90% With lithium aluminium tetrahydride; In tetrahydrofuran; at 20℃; for 1.0h; Compound 3 To a 300 ml solution of 28.85 g (0.0945 mol) of compound 2 in THF is carefully added 5.32 g (0.140 mmol) of lithium aluminium hydride and the mixture is stirred for about 1 hr at room temperature. To the reaction mixture was added ethyl acetate and water under ice-cooling to decompose the excess of reducing agents. It was then partitioned between ethyl acetate and 2N HCI. the organic layer is washed with water and a saline, dried over MGS04, filtered and concentrated under reduced pressure to obtain a crude product. Recrystallization from methylene chloride/ether gives 22.34 g (0.0848 mol ; yield, 90%) of compound 3.
  • 2
  • [ 376347-09-0 ]
  • [ 55512-05-5 ]
YieldReaction ConditionsOperation in experiment
97% With pyridinium chlorochromate; In dichloromethane; at 20℃; for 1h; C. 3-[(MethyIsulfonyl)amino]benzaldehyde.; [3-(Hydroxymethyl) phenyl](methylsulfonyl) amine (0.42 g, 2.08 mmol) was dissolved in dichloromethane (20 mL) followed by addition of pyridinium chlorochromate (0.67 g, 3.12 mmol). The reaction was stirred at rt for IH. Filtered crude reaction through a plug of silica gel and washed with 60% EtOAc/Hex (250 mL), removed volatiles under reduced pressure to afford the title compound (0.40 g, 2.01 mmol, 97%) as a white solid. MS (ESI) m/z 200.2 [M+l]+ [00391]
94% With pyridinium chlorochromate; In dichloromethane; at 20℃; for 1.16667h;Molecular sieve; To a 1500 ml solution of 22.06 g (83.8 MMOL) of compound 3 in methylene chloride are added 44 g of molecular sieve 4A (powder) and 32.5 g (151 MMOL) of pyridinium chlorochromate and the mixture is stirred fro 70 min at room temperature. The reaction mixture is purified by column chromatography on silica gel eluting with methylene chloride to yield 20.46 g (78.3 mmol ; yield, 94% of compound 4
  • 3
  • [ 376347-09-0 ]
  • 5-(benzylsulfonyl)-7-[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}[1,3]thiazolo[4,5-d]pyrimidin-2(3H)-one [ No CAS ]
  • N-(3-[(7-[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-2-oxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl)oxy]methyl}phenyl)methanesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
14.3% With sodium hydride; In 1-methyl-pyrrolidin-2-one; toluene; at 20 - 50℃; for 16.0h; Solid sodium hydride (18 mg, 0.75 mmol) was added to a stirred solution of the product of step (d) (28.5 mg, 0.069 mmol) and N-[3-(HYDROXYMETHYL) phenyl] -methanesulfonamide (WO 01/90070) (35 mg, 0.17 mmol) in a mixture of toluene (0.2 mL) and l-methyl-2- pyrrolidinone (0.2 mL) at RT. The reaction mixture was stirred for 16 h at 50 C. After cooling to RT, the reaction mixture was quenched with water (0.1 mL) and concentrated. The residue was dissolved in DMSO (1 mL), and purified by preparative HPLC to give 4.5 mg (14.3%) of the title compound as an off-white solid. MS (ESI+) m/z 454 [M+H] +.
  • 4
  • [ 32087-05-1 ]
  • [ 376347-09-0 ]
YieldReaction ConditionsOperation in experiment
81% With lithium aluminium tetrahydride; In tetrahydrofuran; at -78 - 20℃; B. [3-(Hydroxymethyl)phenyl](methylsulfonyl)amine.; Methyl 3-[(methylsulfonyl)amino] benzoate (1.2 g, 5.23 mmol) was dissolved in anhydrous tetrahydrofuran (40 mL) and cooled to -78 0C. A solution of lithium aluminum hydride (2.0M, 5.23 mL, 10.46 mmol) was added via syringe and allowed to slowly warm to rt. The reaction was quenched with methanol and the crude product adsorbed onto silica gel. Flash chromatography (80% EtOAc in Hexanes) afforded the title compound (0.85 g, 4.22 mmol, 81%) as a white solid. MS (ESI) m/z 202.2.1 [M+ 1]+.
  • 5
  • [ 4518-10-9 ]
  • [ 376347-09-0 ]
  • 6
  • [ 376347-09-0 ]
  • (E)-3N-[3-(6-chloro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-phenyl]-methanesulfonamide [ No CAS ]
  • 7
  • [ 376347-09-0 ]
  • (E)-3N-[3-(5-chloro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-phenyl]-methane sulfonamide [ No CAS ]
  • 8
  • [ 376347-09-0 ]
  • (E)-3N-[3-(6-fluoro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-phenyl]-methane-sulfonamide [ No CAS ]
  • 9
  • [ 376347-09-0 ]
  • (E)-3N-[3-(5-fluoro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-phenyl]-methane-sulfonamide [ No CAS ]
  • 10
  • [ 376347-09-0 ]
  • C16H12F2N2O3S [ No CAS ]
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