Home Cart 0 Sign in  

[ CAS No. 56-93-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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| 56-93-9
Chemical Structure| 56-93-9
Structure of 56-93-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 56-93-9 ]

Related Doc. of [ 56-93-9 ]

Alternatived Products of [ 56-93-9 ]

Product Details of [ 56-93-9 ]

CAS No. :56-93-9 MDL No. :MFCD00011782
Formula : C10H16ClN Boiling Point : -
Linear Structure Formula :- InChI Key :KXHPPCXNWTUNSB-UHFFFAOYSA-M
M.W : 185.69 Pubchem ID :5963
Synonyms :

Calculated chemistry of [ 56-93-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.06
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.3
Log Po/w (XLOGP3) : -2.17
Log Po/w (WLOGP) : -1.26
Log Po/w (MLOGP) : -0.9
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : -1.18

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.14
Solubility : 255.0 mg/ml ; 1.37 mol/l
Class : Highly soluble
Log S (Ali) : 2.7
Solubility : 93200.0 mg/ml ; 502.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0186 mg/ml ; 0.0001 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 56-93-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P273-P260-P270-P202-P201-P264-P280-P302+P352-P391-P337+P313-P305+P351+P338-P308+P311-P362+P364-P332+P313-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301-H315-H319-H371-H373-H341-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 56-93-9 ]

* 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 [ 56-93-9 ]
  • Downstream synthetic route of [ 56-93-9 ]

[ 56-93-9 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 56-93-9 ]
  • [ 79-04-9 ]
  • [ 99-57-0 ]
  • [ 81721-87-1 ]
Reference: [1] Patent: US2011/98311, 2011, A1,
  • 2
  • [ 122-99-6 ]
  • [ 56-93-9 ]
  • [ 622-86-6 ]
Reference: [1] Patent: US5091577, 1992, A,
[2] Patent: US5093526, 1992, A,
  • 3
  • [ 122-08-7 ]
  • [ 56-93-9 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 14, p. 4763 - 4769
  • 4
  • [ 100-44-7 ]
  • [ 75-50-3 ]
  • [ 56-93-9 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 26, p. 7837 - 7848
[2] Journal of the Chemical Society, 1932, p. 486,500
[3] Journal of the Chemical Society, 1890, vol. 57, p. 774
[4] Archiv der Pharmazie (Weinheim, Germany), 1909, vol. 247, p. 364
[5] Roczniki Chemii, 1965, vol. 39, p. 1223 - 1231
  • 5
  • [ 3459-92-5 ]
  • [ 593-81-7 ]
  • [ 56-93-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2007, vol. 349, # 7, p. 1095 - 1101
  • 6
  • [ 100-39-0 ]
  • [ 75-50-3 ]
  • [ 56-93-9 ]
Reference: [1] Journal of Physical Chemistry B, 1999, vol. 103, # 49, p. 10858 - 10865
  • 7
  • [ 100-46-9 ]
  • [ 74-88-4 ]
  • [ 56-93-9 ]
  • [ 103-67-3 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 15, p. 1836 - 1838
  • 8
  • [ 56-93-9 ]
  • [ 100-85-6 ]
Reference: [1] Journal of Physical Chemistry B, 1999, vol. 103, # 49, p. 10858 - 10865
  • 9
  • [ 56-93-9 ]
  • [ 114971-52-7 ]
Reference: [1] Tetrahedron Letters, 2012, vol. 53, # 41, p. 5555 - 5558
[2] Synthesis, 1988, # 7, p. 545 - 546
[3] Chemistry Letters, 1987, p. 2109 - 2112
[4] Chemical Communications, 2013, vol. 49, # 39, p. 4346 - 4348
  • 10
  • [ 56-93-9 ]
  • [ 33252-64-1 ]
  • [ 72587-15-6 ]
YieldReaction ConditionsOperation in experiment
92% With trichlorophosphate In acetonitrile for 3 h; Heating a)
Synthesis of 2-chloro-3-nitro-5-trifluoromethyl-pyridine
In a 25 ml flask, 3-nitro-5-trifluoromethyl-pyridin-2-ol (300 mg, 1.44 mmol) was dissolved in acetonitrile (4.5 ml), and then phosphorus oxychloride (0.4 ml, 4.33 mmol) and benzyltrimethyl ammonium chloride (164 mg, 0.721 mmol) were added thereto.
The mixture was stirred for 3 hours at 800.
After completion of the reaction, water was added thereto and the mixture was extracted with ethyl acetate.
The combined organic layer was dried over anhydrous sodium sulfate (Na2SO4), filtered and evaporated under reduced pressure to obtain white solid (300 mg, 92percent).
1H-NMR (DMSO-d6, 300 MHz); δ=9.21 (s, 1H), 9.08 (s, 1H).
Reference: [1] Patent: US2011/28467, 2011, A1, . Location in patent: Page/Page column 22
  • 11
  • [ 56-93-9 ]
  • [ 121-33-5 ]
  • [ 162401-70-9 ]
Reference: [1] Patent: US5712298, 1998, A,
Same Skeleton Products
Historical Records