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[ CAS No. 14769-73-4 ] {[proInfo.proName]}

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Chemical Structure| 14769-73-4
Chemical Structure| 14769-73-4
Structure of 14769-73-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14769-73-4 ]

CAS No. :14769-73-4 MDL No. :MFCD00792481
Formula : C11H12N2S Boiling Point : -
Linear Structure Formula :- InChI Key :HLFSDGLLUJUHTE-SNVBAGLBSA-N
M.W : 204.29 Pubchem ID :26879
Synonyms :
(-)-Tetramisole

Calculated chemistry of [ 14769-73-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.82
TPSA : 40.9 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.621 mg/ml ; 0.00304 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.979 mg/ml ; 0.00479 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.189 mg/ml ; 0.000927 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.47

Safety of [ 14769-73-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14769-73-4 ]

* 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.

  • Upstream synthesis route of [ 14769-73-4 ]
  • Downstream synthetic route of [ 14769-73-4 ]

[ 14769-73-4 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 16595-80-5 ]
  • [ 14769-73-4 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 15, p. 3794 - 3797
[2] Asian Journal of Chemistry, 2014, vol. 26, # 3, p. 634 - 640
[3] Journal of the American Chemical Society, 2018, vol. 140, # 6, p. 2062 - 2066
  • 2
  • [ 5036-02-2 ]
  • [ 14769-73-4 ]
  • [ 14769-74-5 ]
YieldReaction ConditionsOperation in experiment
39 % ee With O,O'-dibenzoyl-L-tartaric acid In dichloromethane; water at 40℃; Sonication; Irradiation We have used equal amounts for these experiments as well.4.08 g (20 mmol) (RS)-TET was dissolved in 10 ml dichloromethaneand 8 ml water at 40 °C and 2.365 g (6.6 mmol) (R,R)-DBTA in14 ml dichloromethane at 40 °C as well. When the solutions wereadded together, ultrasonic irradiation and cooling (5 °C) wasstarted straightaway.We used a Bandelin Sonopuls HD 2200 ultrasonichomogenizer equipped with MS 72 booster horn probe(diameter 2 mm, length 191 mm; shape: exponential taper; resonancefrequency of the equipment is 20 kHz). The sonotrode wasplaced at the same location during the runs: in a vertical positionwith its tip on the water–dichloromethane phase interface. Thetemperature was controlled throughout the whole experiment toavoid the warming effect of ultrasound. The duration of sonicationwas varied between 1, 5, 10, 20 and 30 min. Then we filtered thediastereomeric salt and washed with 1 ml distiled water (Fig. 2).The salt was analysed with chiral reverse-phase HPLC. We used differentultrasonic power and the real power was measured by thecalorimetric method.
Reference: [1] Tetrahedron Asymmetry, 2002, vol. 13, # 13, p. 1429 - 1434
[2] Ultrasonics Sonochemistry, 2016, vol. 32, p. 8 - 17
  • 3
  • [ 75-15-0 ]
  • [ 62779-70-8 ]
  • [ 106-93-4 ]
  • [ 14769-73-4 ]
Reference: [1] Journal of Molecular Catalysis A: Chemical, 2015, vol. 409, p. 85 - 93
  • 4
  • [ 16595-77-0 ]
  • [ 106-93-4 ]
  • [ 14769-73-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 40, p. 9478 - 9482
[2] Chemistry - A European Journal, 2013, vol. 19, # 42, p. 14224 - 14232
  • 5
  • [ 51608-60-7 ]
  • [ 14769-73-4 ]
Reference: [1] Journal of Molecular Catalysis A: Chemical, 2015, vol. 409, p. 85 - 93
  • 6
  • [ 112790-83-7 ]
  • [ 14769-73-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 3, p. 613 - 615
  • 7
  • [ 56613-81-1 ]
  • [ 14769-73-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 3, p. 613 - 615
  • 8
  • [ 121673-61-8 ]
  • [ 14769-73-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 3, p. 613 - 615
  • 9
  • [ 186343-35-1 ]
  • [ 14769-73-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 3, p. 613 - 615
  • 10
  • [ 848186-80-1 ]
  • [ 14769-73-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 3, p. 613 - 615
  • 11
  • [ 848186-81-2 ]
  • [ 14769-73-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 3, p. 613 - 615
  • 12
  • [ 62779-70-8 ]
  • [ 14769-73-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 40, p. 9478 - 9482
[2] Chemistry - A European Journal, 2013, vol. 19, # 42, p. 14224 - 14232
  • 13
  • [ 112790-85-9 ]
  • [ 14769-73-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1995, vol. 43, # 5, p. 738 - 747
  • 14
  • [ 5036-02-2 ]
  • [ 14769-73-4 ]
Reference: [1] Tetrahedron Asymmetry, 1999, vol. 10, # 7, p. 1275 - 1281
  • 15
  • [ 14769-73-4 ]
  • [ 16595-80-5 ]
YieldReaction ConditionsOperation in experiment
92.1%
Stage #1: With sodium metabisulfite; pyrographite In isopropyl alcohol for 0.5 h;
In 1000 ml four-mouth bottle into L-tetramisole 50g, inputs isopropanol 500g, heating is dissolved, add activated carbon 0.5g, sodium metabisulfite 0.75g stirring decolourizations 30 minutes, filtration, filtrate hydrogen chloride gas under stirring 9g, to pH4-5, filtering, levamisole hydrochloride dried to get 54.3g,yield 92.1percent, the target product without yellow block, long-term storage quality and stability.
Reference: [1] Patent: CN104230959, 2016, B, . Location in patent: Paragraph 0021; 0022
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