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[ CAS No. 76006-08-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 76006-08-1
Chemical Structure| 76006-08-1
Chemical Structure| 76006-08-1
Structure of 76006-08-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76006-08-1 ]

CAS No. :76006-08-1 MDL No. :MFCD05663983
Formula : C6H4ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :CFNYEWNLTYSDMR-UHFFFAOYSA-N
M.W : 153.57 Pubchem ID :640857
Synonyms :

Calculated chemistry of [ 76006-08-1 ]      Expand+

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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.662 mg/ml ; 0.00431 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 1.85 mg/ml ; 0.0121 mol/l
Class : Very 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 : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 76006-08-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 76006-08-1 ]

* 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 [ 76006-08-1 ]
  • Downstream synthetic route of [ 76006-08-1 ]

[ 76006-08-1 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 76006-04-7 ]
  • [ 76006-08-1 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 27, p. 22777 - 22780
  • 2
  • [ 66909-38-4 ]
  • [ 76006-08-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 6, p. 2441 - 2452
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2398 - 2404
[3] RSC Advances, 2016, vol. 6, # 27, p. 22777 - 22780
[4] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 143 - 157
[5] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 21, p. 5229 - 5233
[6] Chemical and Pharmaceutical Bulletin, 2017, vol. 65, # 1, p. 66 - 81
  • 3
  • [ 23056-33-9 ]
  • [ 76006-08-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 6, p. 2441 - 2452
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2398 - 2404
[3] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 143 - 157
[4] Chemical and Pharmaceutical Bulletin, 2017, vol. 65, # 1, p. 66 - 81
  • 4
  • [ 6635-92-3 ]
  • [ 76006-08-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2398 - 2404
[2] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 21, p. 5229 - 5233
[3] Chemical and Pharmaceutical Bulletin, 2017, vol. 65, # 1, p. 66 - 81
  • 5
  • [ 21901-41-7 ]
  • [ 76006-08-1 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 143 - 157
[2] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 21, p. 5229 - 5233
[3] Chemical and Pharmaceutical Bulletin, 2017, vol. 65, # 1, p. 66 - 81
  • 6
  • [ 6635-92-3 ]
  • [ 76006-08-1 ]
  • [ 76006-08-1 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 143 - 157
  • 7
  • [ 21901-40-6 ]
  • [ 76006-08-1 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 143 - 157
[2] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 21, p. 5229 - 5233
[3] Chemical and Pharmaceutical Bulletin, 2017, vol. 65, # 1, p. 66 - 81
  • 8
  • [ 76006-08-1 ]
  • [ 1357945-27-7 ]
Reference: [1] Patent: WO2017/35353, 2017, A1, . Location in patent: Paragraph 0533
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