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[ CAS No. 19351-18-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19351-18-9
Chemical Structure| 19351-18-9
Chemical Structure| 19351-18-9
Structure of 19351-18-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19351-18-9 ]

CAS No. :19351-18-9 MDL No. :MFCD00014488
Formula : C5H11NS Boiling Point : -
Linear Structure Formula :- InChI Key :SNPQRYOQWLOTFA-UHFFFAOYSA-N
M.W : 117.21 Pubchem ID :88015
Synonyms :

Calculated chemistry of [ 19351-18-9 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.38
TPSA : 37.33 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.15
Solubility : 8.25 mg/ml ; 0.0704 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 5.87 mg/ml ; 0.0501 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.58
Solubility : 3.07 mg/ml ; 0.0262 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 19351-18-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19351-18-9 ]

* 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 [ 19351-18-9 ]
  • Downstream synthetic route of [ 19351-18-9 ]

[ 19351-18-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 156-57-0 ]
  • [ 67-64-1 ]
  • [ 19351-18-9 ]
YieldReaction ConditionsOperation in experiment
348 kg With sodium hydroxide In ethanol; cyclohexane at 78℃; for 10 h; Large scale A process for the preparation of 2,2-dimethyltetrahydrothiazole comprising the steps of:1) Refining: 450 kg of 95percent cysteamine hydrochloride and 450 kg of ethanol were injected at a 1: 1 ratioInto the reactor, cooling crystallization, rejection filter solid phase for pure cysteamine hydrochloride 405kg, obtainedLiquid phase distillation recovery of ethanol 425kg;2) Neutralization: 1350 kg of cyclohexane, 405 kg of pure cysteamine hydrochloride and 430 kg of acetoneInto the reactor, adding liquid caustic soda 405kg to neutral; which liquid alkali accounted for in water285 kg, NaOH 120 kg;3) azeotropic dehydration: the reactor temperature rose to 78 , reflux azeotropic dehydration, anti-heatShould be 10 hours;4) filtration: the end of the reaction, cooling to 33 , 182kg filter salt;5) Distillation: The filtrate was distilled to recover 1225 kg of cyclohexane and 230 kg of acetone;Acetone solvent distillation are carried out in the reactor; distillation and condensation are water-cooled plus frozen saltWater freezing;6) Rectification: distillation of the remaining crude oil distillation column distillation products 2,2 - dimethyl tetrahydrothiophene348 kg.
Reference: [1] Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1953, vol. 19, p. 523,527[2] Chem.Abstr., 1955, p. 8255
[3] Agricultural and Biological Chemistry, 1989, vol. 53, # 8, p. 2273 - 2274
[4] Journal of the American Chemical Society, 2008, vol. 130, # 2, p. 428 - 429
[5] Patent: CN106146427, 2016, A, . Location in patent: Paragraph 0038; 0039; 0040; 0041; 0042-0046
  • 2
  • [ 151-56-4 ]
  • [ 67-64-1 ]
  • [ 19351-18-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1950, vol. 566, p. 210,231
[2] DRP/DRBP Org.Chem.,
  • 3
  • [ 151-56-4 ]
  • [ 7783-06-4 ]
  • [ 67-64-1 ]
  • [ 19351-18-9 ]
Reference: [1] DRP/DRBP Org.Chem.,
[2] DRP/DRBP Org.Chem.,
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