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[ CAS No. 94-97-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 94-97-3
Chemical Structure| 94-97-3
Chemical Structure| 94-97-3
Structure of 94-97-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 94-97-3 ]

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Alternatived Products of [ 94-97-3 ]

Product Details of [ 94-97-3 ]

CAS No. :94-97-3 MDL No. :MFCD00005700
Formula : C6H4ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :PZBQVZFITSVHAW-UHFFFAOYSA-N
M.W : 153.57 Pubchem ID :66760
Synonyms :

Calculated chemistry of [ 94-97-3 ]

Physicochemical Properties

Num. heavy atoms : 10
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 : 38.9
TPSA : 41.57 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.441 mg/ml ; 0.00287 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 0.949 mg/ml ; 0.00618 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.112 mg/ml ; 0.000728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 94-97-3 ]

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 [ 94-97-3 ]

* 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 [ 94-97-3 ]
  • Downstream synthetic route of [ 94-97-3 ]

[ 94-97-3 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 95-83-0 ]
  • [ 94-97-3 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 11, p. 2515 - 2519
[2] Organic and Biomolecular Chemistry, 2018, vol. 16, # 37, p. 6902 - 6907
[3] Synthetic Communications, 2013, vol. 43, # 20, p. 2801 - 2808
[4] Chemistry - A European Journal, 2012, vol. 18, # 47, p. 15031 - 15037
[5] Chemische Berichte, 1903, vol. 36, p. 4032
[6] Patent: CN108329278, 2018, A, . Location in patent: Paragraph 0011; 0013-0016; 0017; 0019-0022; 0023; 0025-0028
  • 2
  • [ 26185-64-8 ]
  • [ 94-97-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2015, vol. 357, # 2-3, p. 451 - 462
  • 3
  • [ 78633-58-6 ]
  • [ 94-97-3 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 5, p. 747 - 752
  • 4
  • [ 89-63-4 ]
  • [ 94-97-3 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 5, p. 747 - 752
[2] Chemische Berichte, 1903, vol. 36, p. 4032
  • 5
  • [ 78633-52-0 ]
  • [ 94-97-3 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 5, p. 747 - 752
  • 6
  • [ 78633-44-0 ]
  • [ 94-97-3 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 5, p. 747 - 752
  • 7
  • [ 611-06-3 ]
  • [ 94-97-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2015, vol. 357, # 2-3, p. 451 - 462
  • 8
  • [ 68230-00-2 ]
  • [ 94-97-3 ]
  • [ 106-47-8 ]
  • [ 120-92-3 ]
  • [ 1602-00-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 825 - 827
  • 9
  • [ 68230-01-3 ]
  • [ 94-97-3 ]
  • [ 108-94-1 ]
  • [ 106-47-8 ]
  • [ 1602-00-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 825 - 827
  • 10
  • [ 68230-02-4 ]
  • [ 94-97-3 ]
  • [ 106-47-8 ]
  • [ 1602-00-2 ]
  • [ 502-42-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 825 - 827
  • 11
  • [ 68230-00-2 ]
  • [ 94-97-3 ]
  • [ 92-51-3 ]
  • [ 56506-61-7 ]
  • [ 106-47-8 ]
  • [ 120-92-3 ]
  • [ 1602-00-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 825 - 827
  • 12
  • [ 68230-01-3 ]
  • [ 94-97-3 ]
  • [ 92-51-3 ]
  • [ 56506-61-7 ]
  • [ 108-94-1 ]
  • [ 106-47-8 ]
  • [ 1602-00-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 825 - 827
  • 13
  • [ 68230-02-4 ]
  • [ 94-97-3 ]
  • [ 92-51-3 ]
  • [ 56506-61-7 ]
  • [ 106-47-8 ]
  • [ 1602-00-2 ]
  • [ 502-42-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 825 - 827
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