Home Cart 0 Sign in  
X

[ CAS No. 2682-45-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2682-45-3
Chemical Structure| 2682-45-3
Chemical Structure| 2682-45-3
Structure of 2682-45-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2682-45-3 ]

Related Doc. of [ 2682-45-3 ]

Alternatived Products of [ 2682-45-3 ]

Product Details of [ 2682-45-3 ]

CAS No. :2682-45-3 MDL No. :MFCD00004951
Formula : C12H9NS Boiling Point : -
Linear Structure Formula :- InChI Key :OUXMJRMYZCEVKO-UHFFFAOYSA-N
M.W : 199.27 Pubchem ID :75892
Synonyms :

Calculated chemistry of [ 2682-45-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.08
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.09
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 4.03
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 4.65
Consensus Log Po/w : 3.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.00995 mg/ml ; 0.0000499 mol/l
Class : Moderately soluble
Log S (Ali) : -4.6
Solubility : 0.00504 mg/ml ; 0.0000253 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00183 mg/ml ; 0.00000918 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.11

Safety of [ 2682-45-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2682-45-3 ]

* 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 [ 2682-45-3 ]
  • Downstream synthetic route of [ 2682-45-3 ]

[ 2682-45-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 63512-54-9 ]
  • [ 108-24-7 ]
  • [ 2682-45-3 ]
YieldReaction ConditionsOperation in experiment
70% With sodium dodecyl-sulfate In water for 0.166667 - 0.25 h; 1-aminonaphthalene-2-thiol was added to 20 ml of water, and 20 mg of sodium dodecylsulfate was added while agitating to obtain a uniform mixture.7.5mmol of acetic anhydride was added for 5 minutes. A precipitation product was obtained in 5-10 minutes. The precipitation product was <n="16"/>filtrated and rinsed with 1 ml of water twice followed by drying under vacuum.A non-precipitated reaction mixture was extracted with 25 ml of ethyl acetate twice. The separated organic layer was dried with anhydrous sodium sulfate, and a solvent was removed using a rotatary evaporator under a reduced pressure to obtain 2-methyl naphtothiazole at a yield of 70percent.
70% With sodium dodecyl-sulfate In water for 0.166667 - 0.25 h; EXAMPLE 1Compound 1: Synthesis of (MNTZ)2Ir(acac)Synthesis of 2-methyl naphtothiazole (MNTZ): 5 mmol of 1-aminonaphthalene-2-thiol was added to 20 ml of water, and 20 mg of sodium dodecylsulfate was added while agitating to obtain a uniform mixture. 7.5 mmol of acetic anhydride was added for 5 minutes. A precipitation product was obtained in 5-10 minutes. The precipitation product was filtrated and rinsed with 1 ml of water twice followed by drying under vacuum. A non-precipitated reaction mixture was extracted with 25 ml of ethyl acetate twice. The separated organic layer was dried with anhydrous sodium sulfate, and a solvent was removed using a rotatary evaporator under a reduced pressure to obtain 2-methyl naphtothiazole at a yield of 70percent.Synthesis of (MNTZ)2l Ir(Cl)2Ir(MNTZ)2: 5 mmol of 2-methyl naphtothiazole and 10 mmol of IrCl3xH2O were dissolved in 100 mL of 2-ethoxyethanol and refluxed for 24 hours under a nitrogen atmosphere. The solution was cooled down into room temperature, and 5percent hydrochloric acid aqueous solution 200 mL was added to the solution for eduction, filtrated, rinsed with water and an ether solvent, and dried to thereby produce (MNTZ)2Ir(Cl)2Ir(MNTZ)2 at a yield of 93percent.Synthesis of (MNTZ)2Ir(acac): 5 mmol of (MNTZ)2Ir(Cl)2Ir(MNTZ)2 and 25 mmol of 2,4-pentadione, and 50 mmol of potassium carbonate were mixed in 100 mL of 1,2-dichloroethane and refluxed for 24 hours under a nitrogen atmosphere. After the reaction was complete, the solution was cooled down into about 50° C. and filtrated. The filtrate solution was purified by using column chromatography to thereby produce (MNTZ)2Ir(acac) at a yield of 91percent.
Reference: [1] Patent: WO2007/78184, 2007, A1, . Location in patent: Page/Page column 14-15
[2] Patent: US2008/200678, 2008, A1, . Location in patent: Page/Page column 6
  • 2
  • [ 95390-69-5 ]
  • [ 2682-45-3 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 22, p. 11461 - 11466
  • 3
  • [ 125426-99-5 ]
  • [ 2682-45-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1989, vol. 28, # 1-11, p. 597 - 598
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1989, vol. 28, # 1-11, p. 597 - 598
  • 4
  • [ 57045-94-0 ]
  • [ 2682-45-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1989, vol. 28, # 1-11, p. 597 - 598
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1989, vol. 28, # 1-11, p. 597 - 598
  • 5
  • [ 125427-01-2 ]
  • [ 2682-45-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1989, vol. 28, # 1-11, p. 597 - 598
  • 6
  • [ 3349-64-2 ]
  • [ 2682-45-3 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 22, p. 11461 - 11466
  • 7
  • [ 575-36-0 ]
  • [ 2682-45-3 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 1800
[2] Chem. Zentralbl., 1905, vol. 76, # I, p. 100
[3] Chemische Berichte, 1887, vol. 20, p. 1899[4] Chemische Berichte, 1888, vol. 21, p. 2625
  • 8
  • [ 10319-80-9 ]
  • [ 2682-45-3 ]
Reference: [1] Chem. Zentralbl., 1905, vol. 76, # I, p. 100
[2] Chemische Berichte, 1887, vol. 20, p. 1899[3] Chemische Berichte, 1888, vol. 21, p. 2625
Same Skeleton Products
Historical Records