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[ CAS No. 4414-89-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4414-89-5
Chemical Structure| 4414-89-5
Chemical Structure| 4414-89-5
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Product Details of [ 4414-89-5 ]

CAS No. :4414-89-5 MDL No. :MFCD07778359
Formula : C8H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :MUCWDACENIACBH-UHFFFAOYSA-N
M.W : 143.15 Pubchem ID :10313195
Synonyms :

Calculated chemistry of [ 4414-89-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.81
TPSA : 52.47 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.49 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (Ali) : -1.72
Solubility : 2.72 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.153 mg/ml ; 0.00107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 4414-89-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4414-89-5 ]

* 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 [ 4414-89-5 ]
  • Downstream synthetic route of [ 4414-89-5 ]

[ 4414-89-5 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 860362-09-0 ]
  • [ 4414-89-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 21, p. 6782 - 6795
[2] Patent: WO2008/25947, 2008, A1, . Location in patent: Page/Page column 34
  • 2
  • [ 860362-11-4 ]
  • [ 4414-89-5 ]
Reference: [1] Patent: WO2011/42474, 2011, A1, . Location in patent: Page/Page column 22-23
  • 3
  • [ 269726-49-0 ]
  • [ 4414-89-5 ]
Reference: [1] Chinese Chemical Letters, 2011, vol. 22, # 3, p. 272 - 275
[2] Organic Process Research and Development, 2003, vol. 7, # 2, p. 209 - 213
  • 4
  • [ 269726-48-9 ]
  • [ 4414-89-5 ]
Reference: [1] Chinese Chemical Letters, 2011, vol. 22, # 3, p. 272 - 275
[2] Organic Process Research and Development, 2003, vol. 7, # 2, p. 209 - 213
  • 5
  • [ 269726-50-3 ]
  • [ 4414-89-5 ]
Reference: [1] Chinese Chemical Letters, 2011, vol. 22, # 3, p. 272 - 275
[2] Organic Process Research and Development, 2003, vol. 7, # 2, p. 209 - 213
  • 6
  • [ 13534-99-1 ]
  • [ 4414-89-5 ]
Reference: [1] Patent: CN106588921, 2017, A,
  • 7
  • [ 4414-89-5 ]
  • [ 156270-06-3 ]
Reference: [1] Chinese Chemical Letters, 2011, vol. 22, # 3, p. 272 - 275
[2] Organic Process Research and Development, 2003, vol. 7, # 2, p. 209 - 213
[3] Organic Process Research and Development, 2003, vol. 7, # 2, p. 209 - 213
  • 8
  • [ 4414-89-5 ]
  • [ 171919-37-2 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 56, p. 292 - 300
  • 9
  • [ 4414-89-5 ]
  • [ 808137-94-2 ]
YieldReaction ConditionsOperation in experiment
87.6% With hydrogenchloride In methanol; water at 80℃; for 10 h; (3) In the reaction flask was added 100 mL of methanol and 100 mL of hydrochloric acid (10 mol / L)28.6 g of 3-cyano-7-azaindole (0.2 mol) was dissolved therein,The reaction at 80 for 10 h.The reaction was complete to remove methanol,Add 100 mL of water,Neutralized with saturated sodium bicarbonate solution to pH = 8,There is a lot of solid generated,The suspension was left to stand at 0 ° C for 3 h,Suction filtration,The solid was washed with distilled water,dry,Recrystallization from ethyl acetate / petroleum ether gave 30.8 g of methyl 7-azaindole-3-carboxylate,Yield 87.6percent.
Reference: [1] Patent: CN106588921, 2017, A, . Location in patent: Paragraph 0018; 0019; 0024; 0026; 0028; 0030
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