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[ CAS No. 316-61-0 ] {[proInfo.proName]}

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Chemical Structure| 316-61-0
Chemical Structure| 316-61-0
Structure of 316-61-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 316-61-0 ]

CAS No. :316-61-0 MDL No. :MFCD06802527
Formula : C12H10FN Boiling Point : -
Linear Structure Formula :- InChI Key :FMELKKXQAQGQMA-UHFFFAOYSA-N
M.W : 187.21 Pubchem ID :15500927
Synonyms :

Calculated chemistry of [ 316-61-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.24
TPSA : 26.02 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 2.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.233 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.944 mg/ml ; 0.00504 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00273 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 316-61-0 ]

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

Application In Synthesis of [ 316-61-0 ]

* 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 [ 316-61-0 ]
  • Downstream synthetic route of [ 316-61-0 ]

[ 316-61-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 1993-03-9 ]
  • [ 615-36-1 ]
  • [ 316-61-0 ]
YieldReaction ConditionsOperation in experiment
92% With C7H10N2*Pd(2+)*2Cl(1-); potassium carbonate In ethanol; water for 0.166667 h; Reflux; Schlenk technique General procedure: A 20mL Schlenk tube with a magnetic stir bar was charged with aryl halide (2mmol), arylboronic acid (2.4mmol), K2CO3 (5mmol), 10mL of solvent [H2O, H2O–MeOH (1:1), H2O–EtOH (1:1), H2O–EG (1:1)] and an aliquot of 0.01M solution of palladium complexes PdCl2(L)2 or Pd[(L)4]Cl2 in MeOH (0.001–0.2molpercent) under air atmosphere. The reaction mixture was placed in a preheated oil bath: at 100°C for MeOH–H2O, at 110°C for EtOH–H2O, at 140°C for H2O and at 160°C for EG–H2O; and stirred under reflux for the given time. After this time, the mixture was cooled, acidified by 5M HCl (in the case of acids) and diluted with 10mL of H2O and 10mL of Et2O (or EtOAc). The organic phase was separated, and the aqueous layer was extracted with Et2O EtOAc) (2×10mL). The combined organic layers were washed with H2O (10mL), brine (10mL), and dried over Na2SO4. The pure products were obtained by a simple filtration of ether solution through silica gel pad and evaporation of a solvent.
Reference: [1] Catalysis Communications, 2016, vol. 79, p. 17 - 20
[2] Organic Letters, 2015, vol. 17, # 6, p. 1597 - 1600
  • 2
  • [ 615-43-0 ]
  • [ 1993-03-9 ]
  • [ 316-61-0 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 12, p. 2958 - 2961
[2] Organic Letters, 2016, vol. 18, # 20, p. 5192 - 5195
[3] European Journal of Medicinal Chemistry, 2018, vol. 148, p. 507 - 518
[4] Journal of Organic Chemistry, 2018, vol. 83, # 10, p. 5698 - 5706
  • 3
  • [ 388-33-0 ]
  • [ 316-61-0 ]
Reference: [1] Journal of Organic Chemistry, 1963, vol. 28, p. 1759 - 1762
[2] Organic Letters, 2015, vol. 17, # 2, p. 346 - 349
  • 4
  • [ 1072-85-1 ]
  • [ 316-61-0 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 2, p. 346 - 349
  • 5
  • [ 1993-03-9 ]
  • [ 316-61-0 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 2, p. 346 - 349
  • 6
  • [ 462-06-6 ]
  • [ 100-63-0 ]
  • [ 321-63-1 ]
  • [ 330-83-6 ]
  • [ 316-61-0 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 22, p. 3064 - 3068
  • 7
  • [ 348-52-7 ]
  • [ 316-61-0 ]
Reference: [1] Journal of Organic Chemistry, 1963, vol. 28, p. 1759 - 1762
  • 8
  • [ 577-19-5 ]
  • [ 316-61-0 ]
Reference: [1] Journal of Organic Chemistry, 1963, vol. 28, p. 1759 - 1762
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