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Chemistry
Heterocyclic Building Blocks
Pyrimidines
5-Chloropyrimidine
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyrimidines
Chlorides

[ CAS No. 17180-94-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17180-94-8
Chemical Structure| 17180-94-8
Chemical Structure| 17180-94-8
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Quality Control of [ 17180-94-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 17180-94-8 ]

Product Details of [ 17180-94-8 ]

CAS No. :17180-94-8 MDL No. :MFCD03840717
Formula : C4H3ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZLNPDTOTEVIMMY-UHFFFAOYSA-N
M.W : 114.53 Pubchem ID :12600384
Synonyms :

Calculated chemistry of [ 17180-94-8 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.04
TPSA : 25.78 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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 3.79 mg/ml ; 0.0331 mol/l
Class : Very soluble
Log S (Ali) : -0.58
Solubility : 30.1 mg/ml ; 0.263 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.705 mg/ml ; 0.00615 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 17180-94-8 ]

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

Application In Synthesis of [ 17180-94-8 ]

* 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.

  • Upstream synthesis route of [ 17180-94-8 ]
  • Downstream synthetic route of [ 17180-94-8 ]

[ 17180-94-8 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 766-40-5 ]
  • [ 77287-34-4 ]
  • [ 17180-94-8 ]
Reference： [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, p. 1721 - 1722
  • 2
  • [ 22536-67-0 ]
  • [ 17180-94-8 ]
Reference： [1] Journal of the Chemical Society, 1951, p. 2323,2327
  • 3
  • [ 288-32-4 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 17180-94-8 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1427 - 1430
  • 4
  • [ 67-66-3 ]
  • [ 18156-74-6 ]
  • [ 14508-49-7 ]
  • [ 17180-94-8 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1427 - 1430
  • 5
  • [ 616-47-7 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 4513-94-4 ]
  • [ 17180-94-8 ]
  • [ 51269-82-0 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 6
  • [ 616-47-7 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 17180-94-8 ]
  • [ 89809-64-3 ]
  • [ 51269-82-0 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 7
  • [ 616-47-7 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 17180-94-8 ]
  • [ 51269-82-0 ]
  • [ 38180-46-0 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 8
  • [ 616-47-7 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 17180-94-8 ]
  • [ 51269-82-0 ]
  • [ 68325-15-5 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 9
  • [ 24903-95-5 ]
  • [ 17180-94-8 ]
  • [ 2457-47-8 ]
  • [ 117648-74-5 ]
Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988, vol. 27, p. 559 - 562
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988, vol. 27, p. 559 - 562
  • 10
  • [ 616-47-7 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 17180-94-8 ]
  • [ 89809-64-3 ]
  • [ 51269-82-0 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 11
  • [ 616-47-7 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 4513-94-4 ]
  • [ 17180-94-8 ]
  • [ 51269-82-0 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 12
  • [ 616-47-7 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 17180-94-8 ]
  • [ 89809-64-3 ]
  • [ 51269-82-0 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 13
  • [ 616-47-7 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 17180-94-8 ]
  • [ 51269-82-0 ]
  • [ 38180-46-0 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 14
  • [ 616-47-7 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 17180-94-8 ]
  • [ 51269-82-0 ]
  • [ 68325-15-5 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 15
  • [ 616-47-7 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 17180-94-8 ]
  • [ 51269-82-0 ]
  • [ 38180-46-0 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 16
  • [ 616-47-7 ]
  • [ 67-66-3 ]
  • [ 14508-49-7 ]
  • [ 17180-94-8 ]
  • [ 51269-82-0 ]
  • [ 68325-15-5 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 17
  • [ 17180-94-8 ]
  • [ 557-21-1 ]
  • [ 40805-79-6 ]
YieldReaction ConditionsOperation in experiment
60% With dmap; 1,1'-bis-(diphenylphosphino)ferrocene; nickel(II) chloride hexahydrate; zinc In acetonitrile at 80℃; for 4 h; Inert atmosphere; Sealed tube General procedure: Under argon protection, NiCl2·6H2O (0.05mmo 1,11.9mg), dppf (0.06mmol, 33.3mg), Ζn (0·2mmol, 13.0mg), DMAP (1.0mmol, 122.2mg), Ζn(CN)2 (0.8mmol) , 93.9mg),p-Chloroanisole (1.0 mmol, 140.6 mg) and acetonitrile (5.0 mL) were sequentially added in a 25.0 mL sealed tube, then directly put it into the oil bath at 60 °C, and heating was stopped after 6h, and cooled to room temperature, the reaction solution was directly filtered through a short silica gel column, washed with dichloromethane, concentrated and purified by silica gel column chromatography( given that the product is most easily pulled out, in order to avoid loss of sample mix, unless otherwise noted, both are wet method). Eluent: petroleum ether / ethyl acetate = 20:1, the product was 117.2 mg as a white solid, yield 88percent, and 1H NMR purity was greater than 98percent.
Reference： [1] Organic Letters, 2017, vol. 19, # 8, p. 2118 - 2121
[2] Patent: CN108623495, 2018, A, . Location in patent: Paragraph 0043; 0045; 0189-0191

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