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[ CAS No. 37750-29-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 37750-29-1
Chemical Structure| 37750-29-1
Chemical Structure| 37750-29-1
Structure of 37750-29-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 37750-29-1 ]

CAS No. :37750-29-1 MDL No. :MFCD00467319
Formula : C12H10ClNS Boiling Point : -
Linear Structure Formula :- InChI Key :JZLUOCTZACJYNR-UHFFFAOYSA-N
M.W : 235.73 Pubchem ID :361297
Synonyms :

Calculated chemistry of [ 37750-29-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.42
TPSA : 51.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 4.08
Log Po/w (MLOGP) : 4.15
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.9
Solubility : 0.0299 mg/ml ; 0.000127 mol/l
Class : Soluble
Log S (Ali) : -4.15
Solubility : 0.0168 mg/ml ; 0.0000713 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.29
Solubility : 0.00121 mg/ml ; 0.00000514 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 37750-29-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P301+P312+P330-P305+P351+P338+P310 UN#:3077
Hazard Statements:H302-H318-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 37750-29-1 ]

* 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 [ 37750-29-1 ]

[ 37750-29-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 37750-29-1 ]
  • [ 2058-52-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) benzene, (ii) AlCl3, 1,2-dichloro-benzene 2: benzene / 6 h / Heating
  • 2
  • [ 32161-06-1 ]
  • [ 37750-29-1 ]
  • [ 1027921-36-3 ]
YieldReaction ConditionsOperation in experiment
35% l-{4-[2-(4-Chloro-phenylsulfanyl)-phenyIamino]-piperidin-l-yl}-ethanone (AMR01098, STX1832) C19H21ClN2OS, MW 360,90 EPO <DP n="182"/>A solution of 2-aminophenyl-4-chlorophenyl sulfide (0.5 g, 2.1 mmol), l-acetyl-4- piperidone (0.59 g, 4.2 mmol) and acetic acid (0.6 mL, 10.5 mmol) in DCE (6 mL) was treated with NaBH(OAc)3 (1.11 g, 5.25 mmol). It was divided in three batches and stirred under microwave irradiation for 15 min at 100 0C. The joined reaction mixture was diluted with DCM (10 mL) and quenched with saturated NaHCO3 solution. The aqueous layer was washed with DCM (2 x 20 mL), and the combined organic layers were dried (MgSO4), filtered and evaporated to dryness. Column chromatography on silica gel of the crude product using AcOEi/hexane 6:4 as eluent gave l-{4-[2-(4-chloro-phenylsulfanyl)- phenylamino]-piperidin-l-yl}-ethanone (268 mg, 35%) as a colorless oil. Rf: 0.46 (DCM/MeOH 9:1) LC/MS (APCI) ttau = 5.49 min, m/z 363.35 (40), 361.33 (M+H-H5 100). HPLC tr = 2.85 min (99.53%) 1H NMR (270 MHz, CDCl3) delta 1.27 (2 H, m, CH2), 1.92 (2H, m, CH2), 2.06 (3H, s, CH3), 2.94 (IH, m, 1Z2CH2), 3.16 (IH5 m, 1Z2CH2), 3.52-3.63 (2H, m), 4.20 (IH, m), 4.78 (IH5 m), 6.67-6.72 (2H, m, ArH)5 6.95 (2H5 AA'BB', ArH), 7.15 (2H5 AA'BB', ArH)5 7.31 (IH, m, ArH) and 7.47 (IH5 dd, J= 7.9, 1.8 Hz, ArH). 13C NMR (270 MHz, CDCl3) £21.58 (CH3), 31.70, 32.36, 39.97, 44.47 (CH2), 49.29 (CH)5 111.23, 114.09, 117.39, 127.73, 129.16, 131.79, 138.02, 147.86 (ArC), and 168.86 (C-O).
  • 3
  • [ 400743-82-0 ]
  • [ 20012-63-9 ]
  • [ 39643-31-7 ]
  • [ 728918-72-7 ]
  • C8H7F4N [ No CAS ]
  • C33H29IN5O4Pol [ No CAS ]
  • [ 91646-45-6 ]
  • [ 4273-98-7 ]
  • [ 2264-92-8 ]
  • [ 1204-44-0 ]
  • [ 68817-71-0 ]
  • [ 369-36-8 ]
  • [ 37750-29-1 ]
  • [ 55751-54-7 ]
  • [ 18595-14-7 ]
  • [ 52562-19-3 ]
  • [ 62532-99-4 ]
  • [ 21627-58-7 ]
  • [ 73818-73-2 ]
  • [ 54705-91-8 ]
  • [ 26286-54-4 ]
  • [ 177171-13-0 ]
  • [ 99-55-8 ]
  • [ 23491-48-7 ]
  • [ 400750-84-7 ]
  • C42H37N8O4Pol [ No CAS ]
  • C42H37N8O4Pol [ No CAS ]
  • C43H43N6O4Pol [ No CAS ]
  • C42H39N6O4Pol [ No CAS ]
  • C43H37N6O4PolS [ No CAS ]
  • C40H36N7O6Pol [ No CAS ]
  • C42H39N6O6Pol [ No CAS ]
  • C39H33FN7O6Pol [ No CAS ]
  • C44H39N6O5Pol [ No CAS ]
  • C45H38ClN6O4Pol [ No CAS ]
  • C46H41N6O4Pol [ No CAS ]
  • C43H42N7O4Pol [ No CAS ]
  • C46H41N6O5Pol [ No CAS ]
  • C45H38FN6O4Pol [ No CAS ]
  • C45H38ClN6O4Pol [ No CAS ]
  • C41H35F4N6O4Pol [ No CAS ]
  • C45H39N6O6PolS [ No CAS ]
  • C45H38ClN6O4PolS [ No CAS ]
  • C44H44N7O4Pol [ No CAS ]
  • C47H41N6O5Pol [ No CAS ]
  • C45H39ClN7O4Pol [ No CAS ]
  • C47H41N6O6Pol [ No CAS ]
  • C45H45N8O5Pol [ No CAS ]
  • C44H44N9O6Pol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In ISOPROPYLAMIDE; at 60℃;Combinatorial reaction / High throughput screening (HTS); Step 2. Catalytic amination of the solid supported 8-iodo-l-methyl-4,5-dihydro- lH-pyrazolo [4,3-h] quinazoline-3-carboxamide; <n="82"/>Using a 4 niL Argonaut Trident synthesizer cassette, 200 mg (0.11 mmol) of the resin from step 1 above, were charged into separate vials. To each of the reactor vials flushed with argon, finely divided potassium carbonate (0.15 g, 1.1 mmol), palladium acetate [Pd(OAc)2] (2.5mg, 0.011 mmol, 10%), (HK)-BINAP (6.8 mg, 0.011 mmol, 10%) and the corresponding amine (0.22 mmol, 2 equivalents) in degassed (argon) dimethyacetamide (2 mL) were added. The resulting mixture was agitated at 600C for 10 hours on the Argonaut Trident Automated Library Synthesizer (ALS) station. The Trident ALS station was programmed to continuously mechanically agitate the resin at 6O0C while a nitrogen gas "sparge" was incorporated to re-suspend the scarcely soluble potassium carbonate. Nitrogen gas sparging was incorporated once per hour, for a 30 second duration, throughout the 16-hour heating cycle.The resin was drained from the synthesis cocktail and washed using the Argonaut Trident External Agitation Thermal Unit (EATU) synthesis station with DMA (3 x 2 mL, 5 min.). The above catalytic amination cycle was repeated a second time using the previously described procedure.Upon completion of the second amination cycle, the resin was drained from the synthesis cocktail and washed using the Argonaut Trident EATU synthesis station with DMF (1 x 2 mL, 5 min.), with water (1 x 2 mL, 5 min.), with DMF/water (1 : 1) (3 x 2 mL, 5 min.), with DMF (3 x 2 mL, 5 min.), with methanol (3 x 2 mL, 5 min.) and with DCM (3 x 2 mL, 5 min.).
  • 4
  • [ 62-53-3 ]
  • [ 106-54-7 ]
  • [ 32631-29-1 ]
  • [ 37750-29-1 ]
YieldReaction ConditionsOperation in experiment
1: 65% 2: 9% With di-tert-butyl peroxide; iodine at 120℃; for 24h; Inert atmosphere; Sealed tube;
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