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[ CAS No. 39095-25-5 ] {[proInfo.proName]}

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Chemical Structure| 39095-25-5
Chemical Structure| 39095-25-5
Structure of 39095-25-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39095-25-5 ]

CAS No. :39095-25-5 MDL No. :MFCD00191411
Formula : C10H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZSJIRGBDYMYVDO-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :640022
Synonyms :

Calculated chemistry of [ 39095-25-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.8
TPSA : 47.58 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.5 mg/ml ; 0.0032 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.298 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0731 mg/ml ; 0.000468 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 39095-25-5 ]

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

Application In Synthesis of [ 39095-25-5 ]

* 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 [ 39095-25-5 ]
  • Downstream synthetic route of [ 39095-25-5 ]

[ 39095-25-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 151-50-8 ]
  • [ 39095-25-5 ]
Reference: [1] Chemistry Letters, 1995, # 12, p. 1119 - 1120
[2] Bulletin of the Chemical Society of Japan, 1997, vol. 70, # 9, p. 2269 - 2277
  • 2
  • [ 1074-24-4 ]
  • [ 39095-25-5 ]
YieldReaction ConditionsOperation in experiment
87.4% at 155℃; for 48 h; 2,5-dibromo-p-xylene (30 mmol) and CuCN (8.1 g, 90 mmol) were refluxed in 100 mL of DMF at 155 °C for 48 h.After cooling, the mixture is poured into 500 mL of w(NH3·H2O)=15percent ammonia water.The precipitate was collected by filtration and washed with 500 mL of w(NH 3 ·H 2 O)=15percent aqueous ammonia and 500 mL of water, respectively.The solid was dried in a vacuum oven and dissolved in 100 mL of chloroform.Then it is eluted with a short silica gel column with chloroform.The solvent is removed to obtain solid crude product.Recrystallize with 300mL ethanol,White needle crystals were obtained with a yield of 87.4percent (4.09 g),
Reference: [1] Patent: CN105085340, 2017, B, . Location in patent: Paragraph 0039; 0040
  • 3
  • [ 1074-24-4 ]
  • [ 39095-25-5 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 6, p. 1462 - 1465
[2] Patent: CN107721905, 2018, A, . Location in patent: Paragraph 0024
[3] Patent: CN108440386, 2018, A, . Location in patent: Paragraph 0041; 0044; 0045
[4] Patent: CN108610270, 2018, A, . Location in patent: Paragraph 0037-0041
[5] Australian Journal of Chemistry, 2017, vol. 70, # 6, p. 705 - 711
[6] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2011, vol. 79, # 1, p. 97 - 103
[7] Journal of Molecular Structure, 2011, vol. 1006, # 1-3, p. 91 - 95
[8] Patent: CN108456192, 2018, A, . Location in patent: Paragraph 0011; 0042; 0045; 0047-0048
  • 4
  • [ 1074-24-4 ]
  • [ 544-92-3 ]
  • [ 39095-25-5 ]
Reference: [1] Journal of the American Chemical Society, 1999, vol. 121, # 6, p. 1192 - 1201
[2] Chemistry - A European Journal, 2000, vol. 6, # 8, p. 1318 - 1321
  • 5
  • [ 106-42-3 ]
  • [ 39095-25-5 ]
Reference: [1] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2011, vol. 79, # 1, p. 97 - 103
[2] Journal of Molecular Structure, 2011, vol. 1006, # 1-3, p. 91 - 95
[3] Australian Journal of Chemistry, 2017, vol. 70, # 6, p. 705 - 711
[4] Patent: CN105085340, 2017, B,
[5] Patent: CN107721905, 2018, A,
[6] Patent: CN108610270, 2018, A,
[7] Patent: CN108456192, 2018, A,
[8] Patent: CN108440386, 2018, A,
  • 6
  • [ 615-90-7 ]
  • [ 39095-25-5 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1997, vol. 70, # 9, p. 2269 - 2277
  • 7
  • [ 1074-24-4 ]
  • [ 544-92-3 ]
  • [ 39095-25-5 ]
  • [ 292037-85-5 ]
Reference: [1] Journal of Chemical Research, Miniprint, 2000, # 4, p. 528 - 558
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