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[ CAS No. 2253-73-8 ] Isopropylisothiocyanate

Cat. No.: A449267
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 2253-73-8
Chemical Structure| 2253-73-8
Structure of 2253-73-8 * Storage: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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98% 10g $9.00 in stock in stock Login
98% 25g $20.00 in stock in stock Login
98% 100g $70.00 in stock in stock Login
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* Storage: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C

* Shipping: shipped in cold pack

Quality Control of [ 2253-73-8 ]

Related Doc. of [ 2253-73-8 ]

Alternatived Products of [ 2253-73-8 ]
Product Citations

Product Details of [ 2253-73-8 ]

CAS No. :2253-73-8 MDL No. :MFCD00037830
Formula : C4H7NS Boiling Point : -
Linear Structure Formula :SCNCH(CH3)2 InChI Key :VHBFEIBMZHEWSX-UHFFFAOYSA-N
M.W : 101.17 Pubchem ID :75263
Synonyms :

Calculated chemistry of [ 2253-73-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.5
TPSA : 44.45 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) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 1.29 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -2.94
Solubility : 0.115 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.82
Solubility : 15.2 mg/ml ; 0.151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 2253-73-8 ]

Signal Word:Danger Class:3,6.1
Precautionary Statements:P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P312-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310+P330-P403+P235-P405 UN#:1992
Hazard Statements:H301-H313-H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2253-73-8 ]

* 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 [ 2253-73-8 ]

[ 2253-73-8 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 75-15-0 ]
  • [ 75-31-0 ]
  • [ 2253-73-8 ]
  • [ 2986-17-6 ]
  • 2
  • [ 2253-73-8 ]
  • [ 75-31-0 ]
  • [ 2986-17-6 ]
  • 3
  • [ 2307-69-9 ]
  • [ 333-20-0 ]
  • [ 2253-73-8 ]
  • 4
  • [ 2253-73-8 ]
  • [ 97817-23-7 ]
  • 2-amino-5-(N-isopropyl-thiocarbamoyl)-4,5,6,7-tetrahydrothiazolo<5,4-c>pyridine [ No CAS ]
  • 5
  • [ 7321-93-9 ]
  • [ 2253-73-8 ]
  • [ 924287-76-3 ]
YieldReaction ConditionsOperation in experiment
61% EXAMPLE 10; 6-(4-(2-fluorophenyl)oxazol-5-yl)-N-isopropylthiazolo[4,5-c]pyridin-2-amine; 1. 6-chloro-N-isopropylthiazolo[4,5-c]pyridin-2-ainine[00184] To a solution of 4,6-dichloropyridin-3-amme (0.50 g, 3.07 mmol, 1.0 eq.) and isopropyl isothiocyanate (0.33 mL, 3.10 mmol, 1.0 eq.) in DMF under nitrogen at 00C was added NaH (60percent in mineral oil, 0.194 g, 4.85 mmol, 1.6 eq.). After 10 min., the cold bath was removed, and the reaction mixture was stirred to room temperature for 10 min. It was then heated at 65°C for 1 hr and cooled to room temperature. At 0°C, aqueous HCl (1 N), water and EtOAc were added, and the reaction mixture was stirred. The layers were separated, and the organic layer was washed with saturated aqueous NaHCO3 and brine, dried over Na2SO4, filtered and concentrated in vacuo. Silica gel chromatography using CH2Cl2MeOH (100:1) as eluent afforded 6-chloro- N-isopropylthiazolo[4,5-c]pyridin-2-amine as a white solid (0.43 g, 61percent yield).
  • 6
  • [ 2253-73-8 ]
  • [ 95-54-5 ]
  • [ 583-39-1 ]
  • [ 2986-17-6 ]
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