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[ CAS No. 1141-88-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1141-88-4
Chemical Structure| 1141-88-4
Chemical Structure| 1141-88-4
Structure of 1141-88-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1141-88-4 ]

CAS No. :1141-88-4 MDL No. :MFCD00007703
Formula : C12H12N2S2 Boiling Point : -
Linear Structure Formula :H2NC6H4S2C6H4NH2 InChI Key :YYYOQURZQWIILK-UHFFFAOYSA-N
M.W : 248.37 Pubchem ID :14358
Synonyms :

Calculated chemistry of [ 1141-88-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 73.41
TPSA : 102.64 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 2.95
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0545 mg/ml ; 0.00022 mol/l
Class : Soluble
Log S (Ali) : -4.87
Solubility : 0.00334 mg/ml ; 0.0000134 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.42
Solubility : 0.00938 mg/ml ; 0.0000378 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 1141-88-4 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P280-P305+P351+P338-P310-P330-P403-P501 UN#:3077
Hazard Statements:H302-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1141-88-4 ]

* 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 [ 1141-88-4 ]
  • Downstream synthetic route of [ 1141-88-4 ]

[ 1141-88-4 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 136-95-8 ]
  • [ 615-21-4 ]
  • [ 1141-88-4 ]
Reference: [1] Zhurnal Obshchei Khimii, 1959, vol. 29, p. 2068,2070; engl. Ausg. S. 2036, 2037
  • 2
  • [ 615-20-3 ]
  • [ 615-21-4 ]
  • [ 1141-88-4 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1999, vol. 38, # 6, p. 639 - 640
  • 3
  • [ 136-95-8 ]
  • [ 7803-57-8 ]
  • [ 615-21-4 ]
  • [ 1141-88-4 ]
Reference: [1] Zhurnal Obshchei Khimii, 1959, vol. 29, p. 2068,2070; engl. Ausg. S. 2036, 2037
  • 4
  • [ 1141-88-4 ]
  • [ 273-77-8 ]
Reference: [1] Journal of the Society of Dyers and Colourists, vol. 40, p. 333[2] Chem. Zentralbl., 1925, vol. 96, # I, p. 1398
  • 5
  • [ 1141-88-4 ]
  • [ 273-77-8 ]
Reference: [1] Journal of the Chemical Society, 1950, p. 476[2] Journal of the Chemical Society, 1952, p. 1291
  • 6
  • [ 121-33-5 ]
  • [ 1141-88-4 ]
  • [ 36341-25-0 ]
YieldReaction ConditionsOperation in experiment
56% at 190℃; for 0.333333 h; Microwave irradiation; Green chemistry General procedure: 2,2-Disulfanediyldianiline (1a) or 5,5-dichloro-2,2-dithiobisaniline (1b) (0.50 mmol), the corresponding aldehydes(2a-p) (1.1 mmol), NaSH (0.3 mmol) and PEG-300 (2 mL) wereput into a round-bottomed ask, and the reaction mixture wasirradiated for 20 min at 25 W. After completion of the reactionmonitored by TLC with a mixture of petroleum ether and ethylacetate as eluent, the mixture was allowed to cool to roomtemperature. Distilled water (25 mL) was added into the ask,and then the solid was precipitated from the aqueous phaseafter stirring by magnetic stirrers in 5 min. The solid precipitatewas isolated by fltration, washed twice by distilled water (5 mL)and dried for 3 h. The pure targetproducts3a-3o were obtaineddirectly. The pure products 3p and 3q were obtained by columnchromatography(PE/EtOAc as eluent).Complete characterization of the products (all known) is found in the SupplementalMaterials (Figures S 1–S 34).
Reference: [1] RSC Advances, 2015, vol. 5, # 89, p. 72745 - 72754
[2] European Journal of Organic Chemistry, 2010, # 15, p. 2849 - 2851
[3] Phosphorus, Sulfur and Silicon and the Related Elements, 2017, vol. 192, # 4, p. 464 - 468
  • 7
  • [ 541-47-9 ]
  • [ 137-07-5 ]
  • [ 51942-41-7 ]
  • [ 1141-88-4 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 4, p. 939 - 946
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