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[ CAS No. 100313-81-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 100313-81-3
Chemical Structure| 100313-81-3
Chemical Structure| 100313-81-3
Structure of 100313-81-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 100313-81-3 ]

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Product Details of [ 100313-81-3 ]

CAS No. :100313-81-3 MDL No. :MFCD02704404
Formula : C8H11ClN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :PWRXATZJIMUAHA-UHFFFAOYSA-N
M.W :234.70 Pubchem ID :3834285
Synonyms :

Calculated chemistry of [ 100313-81-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.65
TPSA : 71.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.962 mg/ml ; 0.0041 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.657 mg/ml ; 0.0028 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.47 mg/ml ; 0.002 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 100313-81-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100313-81-3 ]

* 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 [ 100313-81-3 ]

[ 100313-81-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 97-08-5 ]
  • [ 506-59-2 ]
  • [ 100313-81-3 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 3-nitro-4-chlorosulfonyl chloride; dimethylammonium chloride With triethylamine In dichloromethane at 20℃; for 1h; Stage #2: With iron(0); ammonia hydrochloride In ethanol; water monomer at 60℃; for 3h; 5 Compound 16 4-chloro-3-nitrobenzenesulfonyl chloride (258.7 mg, 1.0 mmol) and dimethylamine hydrochloride (83.9 mg, 1.0 mmol) were combined and suspended in DCM (5 mL). To the reaction was added TEA (430.2 pL, 3.0 mmol). The reaction mixture was stirred at room temperature for 1 h. The reaction was concentrated under N2 and used in the second step without further purification and assuming theoretical yield. The crude intermediate was combined with iron powder (560.7 mg, 10.0 mmol) and ammonium chloride (541.9 mg, 10.0 mmol) and the reaction mixture was suspended in a 1 : 1 mixture of EtOH and H2O (6 mL total). The reaction was stirred at 60 °C for 3 h. The reaction was filtered over Celite to remove iron powder and the filtrate was concentrated in vacuo. The crude material was purified via silica gel chromatography (0-100% ethyl acetate:hexanes) to afford the desired intermediate, compound 16-1.
  • 2
  • [ 5807-30-7 ]
  • [ 100313-81-3 ]
  • C16H15Cl3N2O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
10% With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 21h; 5 3, 4-di chlorophenylacetic acid (184.5 mg, 0.90 mmol), HATU (422.6 mg, 1.11 mmol) and compound 16-1 (172.4 mg, 0.74 mmol) were combined and suspended in DMF (4 mL). To the reaction was added TEA (515.7 pL, 3.7 mmol). The reaction was stirred at room temperature for 21h. The reaction mixture was diluted with ethyl acetate and then washed with water, saturated sodium bicarbonate and brine. The organic layer was collected, dried over anhydrous sodium sulfate, filtered, and concentrated in vacuo. The crude material was purified via silica gel chromatography (0-100% ethyl acetate:hexanes). Fractions containing desired product were repurified via HPLC to afford pure compound 16 (40.0 mg, 10.0 %). LCMS (ESI) m/z = 421.07 [M+H]+. ’H NMR (500 MHz, Chloroform- d) 5 8.74 (d, J= 2.0 Hz, 1H), 7.70 (s, 1H), 7.56 - 7.43 (m, 4H), 7.21 (dd, J= 8.2, 2.2 Hz, 1H), 3.77 (s, 2H), 2.75 (s, 6H).
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