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[ CAS No. 26820-34-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 26820-34-8
Chemical Structure| 26820-34-8
Chemical Structure| 26820-34-8
Structure of 26820-34-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 26820-34-8 ]

CAS No. :26820-34-8 MDL No. :MFCD16877634
Formula : C7H4ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FVZWFEILQHGLRN-UHFFFAOYSA-N
M.W : 197.58 Pubchem ID :13240382
Synonyms :

Calculated chemistry of [ 26820-34-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.75
TPSA : 82.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : -0.36
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : 0.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.702 mg/ml ; 0.00355 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.153 mg/ml ; 0.000776 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.625 mg/ml ; 0.00316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 26820-34-8 ]

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 [ 26820-34-8 ]

* 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 [ 26820-34-8 ]
  • Downstream synthetic route of [ 26820-34-8 ]

[ 26820-34-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 85216-54-2 ]
  • [ 26820-34-8 ]
YieldReaction ConditionsOperation in experiment
80% at 100℃; for 20 h; Phosphorus oxychloride (64 mL, 689 mmol) was added to 6-dimethyl-5-nitro-2-oxo- l,2-dihydropyridine-3-carbonitrile (19.5 g, 107 mmol). To this mixture, phosphorus pentachloride (20.81 g, 100 mmol) was added and reaction mixture was heated to 100 °C for 20 h. Reaction mixture was cooled and poured in ice-water mixture. The precipitate obtained was filtered washed with water and dried to obtain 2-chloro-6-methyl-5-nitronicotinonitrile. Yield: 80 percent; *H NMR (300 MHz, DMSO-d6): δ 10.45 (s, 1H), 2.77 (s, 3H); MS (ES): m z 198.1 (M+l).
Reference: [1] Patent: WO2014/207508, 2014, A1, . Location in patent: Page/Page column 56
  • 2
  • [ 85216-56-4 ]
  • [ 85216-54-2 ]
  • [ 26820-34-8 ]
Reference: [1] Patent: WO2008/101682, 2008, A2, . Location in patent: Page/Page column 87-88
  • 3
  • [ 85216-54-2 ]
  • [ 26820-34-8 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 2574,2577
  • 4
  • [ 4241-27-4 ]
  • [ 26820-34-8 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 2574,2577
  • 5
  • [ 4241-27-4 ]
  • [ 26820-34-8 ]
Reference: [1] Patent: WO2014/207508, 2014, A1,
[2] Patent: WO2008/101682, 2008, A2,
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