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[ CAS No. 1122-28-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 1122-28-7
Chemical Structure| 1122-28-7
Structure of 1122-28-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1122-28-7 ]

CAS No. :1122-28-7 MDL No. :MFCD00005194
Formula : C5H2N4 Boiling Point : -
Linear Structure Formula :- InChI Key :XGDRLCRGKUCBQL-UHFFFAOYSA-N
M.W : 118.10 Pubchem ID :70729
Synonyms :

Calculated chemistry of [ 1122-28-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.02
TPSA : 76.26 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) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.26
Log Po/w (XLOGP3) : 0.17
Log Po/w (WLOGP) : 0.15
Log Po/w (MLOGP) : -1.97
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : -0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.09
Solubility : 9.59 mg/ml ; 0.0812 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 5.54 mg/ml ; 0.0469 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.36
Solubility : 5.2 mg/ml ; 0.0441 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 1122-28-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P280-P301+P312+P330-P305+P351+P338+P310 UN#:3077
Hazard Statements:H302-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1122-28-7 ]

* 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 [ 1122-28-7 ]
  • Downstream synthetic route of [ 1122-28-7 ]

[ 1122-28-7 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 71749-37-6 ]
  • [ 1122-28-7 ]
  • [ 1314916-41-0 ]
  • [ 5098-11-3 ]
  • [ 5098-11-3 ]
Reference: [1] Patent: EP2138480, 2009, A1, . Location in patent: Page/Page column 16
  • 2
  • [ 1187-42-4 ]
  • [ 149-73-5 ]
  • [ 1122-28-7 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 5, p. 923 - 926
  • 3
  • [ 122-51-0 ]
  • [ 1187-42-4 ]
  • [ 1122-28-7 ]
Reference: [1] Synthesis, 1988, # 10, p. 767 - 771
[2] Patent: US2534331, 1949, ,
  • 4
  • [ 18514-52-8 ]
  • [ 149-73-5 ]
  • [ 1122-28-7 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 15, p. 2055 - 2058
[2] Dyes and Pigments, 2010, vol. 85, # 1-2, p. 57 - 65
  • 5
  • [ 53144-01-7 ]
  • [ 1122-28-7 ]
Reference: [1] Polish Journal of Chemistry, 2004, vol. 78, # 3, p. 417 - 422
  • 6
  • [ 74-90-8 ]
  • [ 1122-28-7 ]
  • [ 66224-66-6 ]
Reference: [1] Journal of Organic Chemistry, 1966, vol. 31, p. 2035
[2] , Gmelin Handbook: C: MVol.D1, 15.11.11.7, page 224 - 242,
  • 7
  • [ 876173-91-0 ]
  • [ 1122-28-7 ]
  • [ 1499-53-2 ]
Reference: [1] Synlett, 2000, # 10, p. 1458 - 1460
  • 8
  • [ 1122-28-7 ]
  • [ 570-22-9 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1987, p. 3003 - 3008
[2] Inorganic Chemistry Communications, 2014, vol. 42, p. 15 - 19
  • 9
  • [ 1122-28-7 ]
  • [ 50847-09-1 ]
Reference: [1] Patent: US6476216, 2002, B1,
[2] Patent: US6160109, 2000, A,
[3] Patent: US5734041, 1998, A,
  • 10
  • [ 1122-28-7 ]
  • [ 50847-09-1 ]
Reference: [1] Patent: US5109012, 1992, A,
  • 11
  • [ 1122-28-7 ]
  • [ 50847-09-1 ]
Reference: [1] Crystal Growth and Design, 2013, vol. 13, # 7, p. 2866 - 2871
[2] Dyes and Pigments, 2010, vol. 85, # 1-2, p. 57 - 65
  • 12
  • [ 71749-37-6 ]
  • [ 1122-28-7 ]
  • [ 1314916-41-0 ]
  • [ 5098-11-3 ]
  • [ 5098-11-3 ]
Reference: [1] Patent: EP2138480, 2009, A1, . Location in patent: Page/Page column 16
  • 13
  • [ 1122-28-7 ]
  • [ 78-39-7 ]
  • [ 133123-67-8 ]
Reference: [1] Synthesis, 1991, # 1, p. 75 - 78
  • 14
  • [ 1122-28-7 ]
  • [ 122-51-0 ]
  • [ 133123-67-8 ]
Reference: [1] Synthesis, 1991, # 1, p. 75 - 78
[2] New Journal of Chemistry, 2006, vol. 30, # 3, p. 349 - 358
  • 15
  • [ 1122-28-7 ]
  • [ 78-09-1 ]
  • [ 133123-67-8 ]
Reference: [1] Synthesis, 1991, # 1, p. 75 - 78
  • 16
  • [ 1122-28-7 ]
  • [ 77-78-1 ]
  • [ 115905-43-6 ]
Reference: [1] Arkivoc, 2017, vol. 2017, # 4, p. 330 - 342
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