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[ CAS No. 31728-75-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 31728-75-3
Chemical Structure| 31728-75-3
Structure of 31728-75-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31728-75-3 ]

CAS No. :31728-75-3 MDL No. :MFCD02090876
Formula : C6H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SKTIXLZNJZTGRT-UHFFFAOYSA-N
M.W : 140.14 Pubchem ID :1273303
Synonyms :

Calculated chemistry of [ 31728-75-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.41
TPSA : 55.12 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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 0.16
Log Po/w (WLOGP) : 0.43
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.11
Solubility : 10.8 mg/ml ; 0.077 mol/l
Class : Very soluble
Log S (Ali) : -0.87
Solubility : 18.7 mg/ml ; 0.133 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.53
Solubility : 41.3 mg/ml ; 0.294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 31728-75-3 ]

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

Application In Synthesis of [ 31728-75-3 ]

* 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 [ 31728-75-3 ]
  • Downstream synthetic route of [ 31728-75-3 ]

[ 31728-75-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 85290-77-3 ]
  • [ 31728-75-3 ]
Reference: [1] Australian Journal of Chemistry, 1983, vol. 36, # 1, p. 135 - 147
[2] Patent: EP1176140, 2002, A1, . Location in patent: Page 41
  • 2
  • [ 21686-05-5 ]
  • [ 31728-75-3 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1985, vol. 55, # 4, p. 787 - 789[2] Zhurnal Obshchei Khimii, 1985, vol. 55, # 4, p. 882 - 885
  • 3
  • [ 25711-30-2 ]
  • [ 31728-75-3 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1981, vol. 30, # 4, p. 683 - 685[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1981, # 4, p. 902 - 904
  • 4
  • [ 25711-30-2 ]
  • [ 31728-75-3 ]
  • [ 10505-19-8 ]
Reference: [1] Russian Chemical Bulletin, 2012, vol. 61, # 6, p. 1148 - 1153[2] Izv. Akad. Nauk, Ser. Khim., 2012, vol. 61, # 6, p. 1139 - 1143,5
  • 5
  • [ 49836-24-0 ]
  • [ 31728-75-3 ]
Reference: [1] Australian Journal of Chemistry, 1983, vol. 36, # 1, p. 135 - 147
[2] Australian Journal of Chemistry, 1983, vol. 36, # 1, p. 135 - 147
  • 6
  • [ 85290-78-4 ]
  • [ 31728-75-3 ]
Reference: [1] Australian Journal of Chemistry, 1983, vol. 36, # 1, p. 135 - 147
  • 7
  • [ 34605-61-3 ]
  • [ 31728-75-3 ]
Reference: [1] Australian Journal of Chemistry, 1983, vol. 36, # 1, p. 135 - 147
  • 8
  • [ 5775-86-0 ]
  • [ 31728-75-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1959, vol. 625, p. 55,60
  • 9
  • [ 5775-86-0 ]
  • [ 109-72-8 ]
  • [ 60-29-7 ]
  • [ 694-31-5 ]
  • [ 31728-75-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1959, vol. 625, p. 55,60
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