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[ CAS No. 14916-65-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14916-65-5
Chemical Structure| 14916-65-5
Chemical Structure| 14916-65-5
Structure of 14916-65-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14916-65-5 ]

CAS No. :14916-65-5 MDL No. :MFCD01646117
Formula : C5H5N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PLQFCJIRQJGPHR-UHFFFAOYSA-N
M.W : 139.11 Pubchem ID :15567577
Synonyms :

Calculated chemistry of [ 14916-65-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.46
TPSA : 84.73 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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.51
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : -1.44
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.29
Solubility : 7.16 mg/ml ; 0.0515 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 2.95 mg/ml ; 0.0212 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.02
Solubility : 13.3 mg/ml ; 0.0957 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 14916-65-5 ]

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 [ 14916-65-5 ]

* 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 [ 14916-65-5 ]
  • Downstream synthetic route of [ 14916-65-5 ]

[ 14916-65-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 39856-50-3 ]
  • [ 1072-97-5 ]
  • [ 14916-65-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 125,131
  • 2
  • [ 39856-50-3 ]
  • [ 1072-97-5 ]
  • [ 14916-65-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 125,131
  • 3
  • [ 39856-50-3 ]
  • [ 64-17-5 ]
  • [ 7664-41-7 ]
  • [ 1072-97-5 ]
  • [ 14916-65-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 125,131
  • 4
  • [ 52092-47-4 ]
  • [ 14916-65-5 ]
YieldReaction ConditionsOperation in experiment
26% With ammonia In ethanol; water at 150℃; To a solution of 5-chloro-2-nitropyridine (3 g, 19 mmol) in EtOH (30 mL) was added saturated NH3.H2O (20 mL) ' the mixture was stirred under 50 psi at 150 °C overnight. TLC showed that the reaction was complete. After the reaction mixture was cooled to r.t, the resulting solid was collected by filtration. The solid was washed with PE (100 mL) to give 0.7 g (yield: 26percent) of 6-nitro-pyridin-3-ylamine as a yellow solid. MS: m/z 140.1 (M+H+).
Reference: [1] Patent: WO2013/126608, 2013, A1, . Location in patent: Paragraph 00647
  • 5
  • [ 39856-50-3 ]
  • [ 1072-97-5 ]
  • [ 14916-65-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 125,131
  • 6
  • [ 39856-50-3 ]
  • [ 1072-97-5 ]
  • [ 14916-65-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 125,131
  • 7
  • [ 39856-50-3 ]
  • [ 64-17-5 ]
  • [ 7664-41-7 ]
  • [ 1072-97-5 ]
  • [ 14916-65-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 125,131
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