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[ CAS No. 7200-25-1 ] {[proInfo.proName]}

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Chemical Structure| 7200-25-1
Chemical Structure| 7200-25-1
Structure of 7200-25-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7200-25-1 ]

CAS No. :7200-25-1 MDL No. :MFCD00063117
Formula : C6H14N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 174.20 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 7200-25-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 5.0
Molar Refractivity : 44.53
TPSA : 125.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.31
Log Po/w (XLOGP3) : -4.2
Log Po/w (WLOGP) : -1.34
Log Po/w (MLOGP) : -3.21
Log Po/w (SILICOS-IT) : -1.61
Consensus Log Po/w : -2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : 2.12
Solubility : 23100.0 mg/ml ; 132.0 mol/l
Class : Highly soluble
Log S (Ali) : 2.18
Solubility : 26200.0 mg/ml ; 150.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.06
Solubility : 200.0 mg/ml ; 1.15 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 7200-25-1 ]

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

Application In Synthesis of [ 7200-25-1 ]

* 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 [ 7200-25-1 ]
  • Downstream synthetic route of [ 7200-25-1 ]

[ 7200-25-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 7200-25-1 ]
  • [ 157-06-2 ]
  • [ 74-79-3 ]
Reference: [1] Journal of the American Chemical Society, 1980, vol. 102, # 15, p. 5115 - 5117
[2] Analytical Chemistry, 2003, vol. 75, # 6, p. 1508 - 1513
[3] Patent: WO2010/148191, 2010, A2, . Location in patent: Page/Page column 45-49; 61
[4] Bulletin of the Korean Chemical Society, 2012, vol. 33, # 10, p. 3481 - 3484
[5] Patent: US2014/378705, 2014, A1, . Location in patent: Paragraph 0067; 0068; 0069; 0070; 0071; 0072;
[6] Chinese Journal of Chemistry, 2017, vol. 35, # 7, p. 1037 - 1042
  • 2
  • [ 7200-25-1 ]
  • [ 56144-54-8 ]
  • [ 157-06-2 ]
Reference: [1] Patent: US2017/233334, 2017, A1, . Location in patent: Paragraph 0040
  • 3
  • [ 7200-25-1 ]
  • [ 67999-30-8 ]
  • [ 157-06-2 ]
Reference: [1] Patent: US2017/233334, 2017, A1, . Location in patent: Paragraph 0026-0035
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