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[ CAS No. 1702-18-7 ] {[proInfo.proName]}

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Chemical Structure| 1702-18-7
Chemical Structure| 1702-18-7
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Product Details of [ 1702-18-7 ]

CAS No. :1702-18-7 MDL No. :MFCD00546824
Formula : C6H2Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AFSVHZPQZBOZDK-UHFFFAOYSA-N
M.W : 173.00 Pubchem ID :728690
Synonyms :

Calculated chemistry of [ 1702-18-7 ]

Physicochemical Properties

Num. heavy atoms : 10
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 : 38.97
TPSA : 36.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.512 mg/ml ; 0.00296 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 0.969 mg/ml ; 0.0056 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.0793 mg/ml ; 0.000458 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 1702-18-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1702-18-7 ]

* 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 [ 1702-18-7 ]
  • Downstream synthetic route of [ 1702-18-7 ]

[ 1702-18-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 53976-62-8 ]
  • [ 1702-18-7 ]
YieldReaction ConditionsOperation in experiment
53.6% With dimethyl sulfate In water (2)
Synthesis of 3,6-dichloro-2-cyanopyridine:
2,5-Dichloropyridine-N-oxide (11.7 g, 71.38 mmol) was added little by little to dimethyl sulfate (9 g, 71.35 mmol), followed by stirring for a night.
To the reaction mixture was then added 50 ml of ether, followed by stirring.
Thereafter, ether was removed by decantation and the remaining ether was distilled off in vacuum.
The residue was dissolved in 50 ml of water (Solution A).
On the other hand, sodium cyanide (13.77 g, 71.38*3.9 mmol) was dissolved in 67.4 ml of water and the solution was cooled to -7° C.--15° C. under nitrogen atmosphere.
To the resultant solution was added dropwise the previously prepared solution A.
After the mixture was stirred at the same temperature for 1.5 hours, the resulted crystal precipitate was filtered out and washed with water, and the resultant solid was washed with a small amount of ethyl acetate.
White solid, m.p.: 90-92° C., yield: 6.6 g, percent yield: 53.6percent IR KBr cm-1: 2254, 1428, 1164, 840. 1H-NMR (60 MHz, CDCl3, δ): 7.4 (1H, d, J=8 Hz, pyridine ring H), 7.8 (1H, d, J=8 Hz, pyridine ring H).
Reference: [1] Patent: US6610853, 2003, B1,
[2] Patent: US6159901, 2000, A,
[3] Patent: US6200933, 2001, B1,
  • 2
  • [ 6515-09-9 ]
  • [ 1702-18-7 ]
Reference: [1] Patent: CN106243027, 2016, A,
  • 3
  • [ 1702-18-7 ]
  • [ 1702-17-6 ]
YieldReaction ConditionsOperation in experiment
94.8% Reflux 21.6 g (0.1 mol) of 2-cyano-3,6-dichloropyridine wet product (moisture content: 20.1 wtpercent) prepared in step 3 was taken,Added to 60g of ethanol, and to the system by adding 8.4g (0.21mol) sodium hydroxide, warmed to reflux, fully reacted, liquid chromatography in the control,After the reaction, remove part of the ethanol after cooling,Add 30g of water, adjust the pH to 2-3, stir and crystallize thoroughly, filter and rinse the solid thoroughly with water. The solid is dried to obtain 18.2g, the yield is 94.8percent.
86.6% With sodium carbonate In sulfuric acid; water (3)
Synthesis of 3,6-dichloro-2-pyridinecarboxylic acid [Compound (II-9)]
3,6-dichloro-2-cyanopyridine (2.5 g, 14.44 mmol) was heated to 100° C. with stirring in 15 ml of 90percent sulfuric acid for 1.5 hours.
Thereafter, the reaction solution was poured into 30 ml of iced water, followed by adding sodium carbonate so as to be weak alkalinity.
A solid precipitate was filtered out, washed with water and dried.
White solid, m.p.: 144-145° C., yield: 2.4 g, percent yield: 86.6percent IR KBr cm-1: 1714, 1448, 1416, 1312, 1236, 1158, 1042, 836.
Reference: [1] Patent: CN106243027, 2016, A, . Location in patent: Paragraph 0011; 0032; 0033
[2] Patent: US6610853, 2003, B1,
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