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[ CAS No. 6272-25-9 ] {[proInfo.proName]}

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Chemical Structure| 6272-25-9
Chemical Structure| 6272-25-9
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Product Details of [ 6272-25-9 ]

CAS No. :6272-25-9 MDL No. :MFCD03067026
Formula : C8H4ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QVWIAHPYYLBQFI-UHFFFAOYSA-N
M.W : 209.59 Pubchem ID :235714
Synonyms :

Calculated chemistry of [ 6272-25-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.37
TPSA : 71.6 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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 0.37
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.264 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.135 mg/ml ; 0.000642 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0978 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 6272-25-9 ]

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

Application In Synthesis of [ 6272-25-9 ]

* 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 [ 6272-25-9 ]
  • Downstream synthetic route of [ 6272-25-9 ]

[ 6272-25-9 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 25652-34-0 ]
  • [ 6272-25-9 ]
Reference: [1] Bioorganic Chemistry, 2014, vol. 56, p. 16 - 26
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 18, p. 3319 - 3324
[3] Patent: US2009/264426, 2009, A1, . Location in patent: Page/Page column 43
[4] Patent: WO2007/29847, 2007, A1, . Location in patent: Page/Page column 66
  • 2
  • [ 25652-34-0 ]
  • [ 6272-25-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1403 - 1407
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4508 - 4522
[3] Patent: WO2007/27532, 2007, A2, . Location in patent: Page/Page column 36-37
  • 3
  • [ 1196-57-2 ]
  • [ 25652-34-0 ]
  • [ 6272-25-9 ]
Reference: [1] Patent: US5153196, 1992, A,
  • 4
  • [ 1196-57-2 ]
  • [ 6272-25-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 18, p. 3319 - 3324
[2] Bioorganic Chemistry, 2014, vol. 56, p. 16 - 26
  • 5
  • [ 6639-87-8 ]
  • [ 6272-25-9 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1986, vol. 95, # 8, p. 663 - 670
  • 6
  • [ 95-54-5 ]
  • [ 6272-25-9 ]
Reference: [1] Bioorganic Chemistry, 2014, vol. 56, p. 16 - 26
  • 7
  • [ 1196-57-2 ]
  • [ 6272-25-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1403 - 1407
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4508 - 4522
  • 8
  • [ 109541-15-3 ]
  • [ 6272-25-9 ]
  • [ 109541-20-0 ]
  • [ 109541-21-1 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1986, vol. 95, # 8, p. 663 - 670
  • 9
  • [ 6272-25-9 ]
  • [ 25652-34-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1953, vol. 579, p. 212,220
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