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[ CAS No. 871709-92-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 871709-92-1
Chemical Structure| 871709-92-1
Chemical Structure| 871709-92-1
Structure of 871709-92-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 871709-92-1 ]

CAS No. :871709-92-1 MDL No. :MFCD11847525
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NECZTEQDOQLSQW-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :11600762
Synonyms :

Calculated chemistry of [ 871709-92-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 47.46
TPSA : 92.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.27
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 0.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.53 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (Ali) : -2.24
Solubility : 1.02 mg/ml ; 0.00574 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.92
Solubility : 2.12 mg/ml ; 0.0119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 871709-92-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 871709-92-1 ]

* 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 [ 871709-92-1 ]
  • Downstream synthetic route of [ 871709-92-1 ]

[ 871709-92-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 176508-81-9 ]
  • [ 871709-92-1 ]
YieldReaction ConditionsOperation in experiment
26% With hydrazine hydrate In butan-1-ol at 110℃; To a solution of 4-cyano-3-fluorobenzoic acid (500 mg, 3.0 mmol) in n-butanol (9 mL) was added hydrazine monohydrate (0.5 mL, 10 mmol). The reaction was heated to 110° C. overnight. The reaction was cooled to room temperature and the precipitate was collected by filtration. The solid was then dissolved in 1 N aqueous sodium hydroxide (2 mL) and extracted with ethyl acetate (2.x.). The aqueous layer was acidified to pH=4 with 1 N aqueous hydrochloric acid. The resulting precipitate was collected by filtration and dried under vacuum to provide the title compound (140 mg, 26percent) as a red solid. +ESI (M+H) 178.2; 1H NMR (400 MHz, CD3OD, δ): 7.99-8.01 (m, 1H), 7.73 (dd, J=8.4, 0.8 Hz, 1H), 7.61 (dd, J=8.5, 1.3 Hz, 1H).
Reference: [1] Patent: US2012/108619, 2012, A1, . Location in patent: Page/Page column 33
  • 2
  • [ 871709-91-0 ]
  • [ 871709-92-1 ]
Reference: [1] Patent: WO2005/123688, 2005, A2, . Location in patent: Page/Page column 57
  • 3
  • [ 704-91-6 ]
  • [ 871709-92-1 ]
Reference: [1] Patent: WO2005/123688, 2005, A2,
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