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[ CAS No. 117043-86-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 117043-86-4
Chemical Structure| 117043-86-4
Structure of 117043-86-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 117043-86-4 ]

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Product Details of [ 117043-86-4 ]

CAS No. :117043-86-4 MDL No. :MFCD06738774
Formula : C4H7ClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :CPKXTRRWXZPGDS-UHFFFAOYSA-N
M.W : 150.63 Pubchem ID :22467595
Synonyms :

Calculated chemistry of [ 117043-86-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.75
TPSA : 67.15 ?2

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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.65
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : -0.47
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 0.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.58
Solubility : 3.96 mg/ml ; 0.0263 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 3.48 mg/ml ; 0.0231 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.28
Solubility : 7.85 mg/ml ; 0.0521 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 117043-86-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 117043-86-4 ]

* 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 [ 117043-86-4 ]

[ 117043-86-4 ] Synthesis Path-Downstream   1~4

YieldReaction ConditionsOperation in experiment
PREPARATION 141(3) 4-Aminomethylthiazole hydrochloride (305 mg) was obtained as white powders from N-(thiazol-4-ylmethyl)phthalimide (1.15 g) in a manner similar to Preparation 91(4). NMR (DMSO-d6, delta): 4.18 (2H, q, J=5 Hz), 7.83 (1H, d, J=2 Hz), 8.52 (3H, br), 9.20 (1H, d, J=2 Hz).
  • 2
  • 2-(trans-4-hydroxycyclohexylamino)-5-nitrobenzoic acid [ No CAS ]
  • [ 117043-86-4 ]
  • [ 247568-34-9 ]
  • 2-(cis-4-Hydroxycyclohexylamino)-5-nitro-N-(4-thiazolylmethyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 141 2-(cis-4-Hydroxycyclohexylamino)-5-nitro-N-(4-thiazolylmethyl)benzamide (92 mg) was obtained as yellow powders from 2-(cis-4-hydroxycyclohexylamino)-5-nitrobenzoic acid (120 mg) and <strong>[117043-86-4]4-aminomethylthiazole hydrochloride</strong> (70.9 mg) in a manner similar to Preparation 1. NMR (DMSO-d6, delta): 1.42-1.-76 (8H, m), 3.65 (2H, br), 4.54 (1H, d, J=4 Hz), 4.59 (1H, d, J=5 Hz), 6.89 (1H, d, J=8 Hz), 7.52 (1H, d, J=2 Hz), 8.12 (1H, dd, J=2, 8 Hz), 8.66 (1H, d, J=2 Hz), 9.07 (1H, d, J=2 Hz), 9.28 (1H, d, J=8 Hz), 9.45 (1H, m); Mass m/z: 375.2 (M+-H).
  • 3
  • [ 117043-86-4 ]
  • [ 105-36-2 ]
  • C8H12N2O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; acetonitrile; at -15 - 20℃; To a solution of <strong>[117043-86-4]thiazol-4-ylmethanamine hydrochloride</strong> (100 mg, 0.664 mmol) in acetonitrile (3 mL), potassium carbonate (229 mg, 1.66 mmol) and DMF (2 mL) were added. After the mixture was cooled to a temperature between -10 C. and -15 C., ethyl 2-bromoacetate (73 muL, 0.66 mmol) diluted with acetonitrile (1 mL) was added dropwise thereto. The temperature was gradually raised to room temperature, and the mixture was stirred overnight. Insoluble matters were separated by filtration, and the filtrate was concentrated under reduced pressure.
  • 4
  • 3-acetyl-1-(2-((2S,4R)-2-((6-bromopyridin-2-yl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-pyrazole-5-carboxylic acid [ No CAS ]
  • [ 117043-86-4 ]
  • 3-acetyl-1-(2-((2S,4R)-2-((6-bromopyridin-2-yl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-N-(thiazol-4-ylmethyl)-1H-pyrazole-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; 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 0 - 20℃; for 3.0h;Inert atmosphere; To a solution of compound 24-S7 (1 equiv) in DMF (10 vol) at 0 C under an atmosphere of argon was added <strong>[117043-86-4]thiazol-4-ylmethanamine hydrochloride</strong> (1 equiv), HATU (2.1 equiv), and DIPEA (5 equiv). The reaction mixture was stirred at room temperature for 3 hours and quenched with water (30 vol). The resulting mixture was extracted with DCM. The organic layer was washed with brine, dried over anhydrous Na2SO4, filtered, and concentrated to dryness. The remaining residue was purified by column chromatography on silica gel (eluted with DCM/MeOH) to afford compound 24. 1H NMR (400 MHz, DMSO-d6) delta 1.95- 2.16 (m, 1H), 2.42 (s, 3H), 2.46- 2.54 (m, 1H), 3.75 - 3.91 (m, 1H), 3.94- 4.08 (m, 1H), 4.40- 4.62 (m, 3H), 5.33- 5.50 (m, 2H), 5.69 (d, J = 16.5 Hz, 1H), 7.26 (d, J = 7.7 Hz, 1H), 7.34- 7.39 (m, 2H), 7.64 (t, J = 7.9 Hz, 1H), 7.96 (d, J = 8.2 Hz, 1H), 8.97 (d, J = 2.0 Hz, 1H), 9.14 (t, J = 6.0 Hz, 1H), 10.87 (s, 1H).
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