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[ CAS No. 290-87-9 ] {[proInfo.proName]}

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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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3d Animation Molecule Structure of 290-87-9
Chemical Structure| 290-87-9
Chemical Structure| 290-87-9
Structure of 290-87-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 290-87-9 ]

CAS No. :290-87-9 MDL No. :MFCD00006044
Formula : C3H3N3 Boiling Point : -
Linear Structure Formula :- InChI Key :JIHQDMXYYFUGFV-UHFFFAOYSA-N
M.W :81.08 Pubchem ID :9262
Synonyms :

Calculated chemistry of [ 290-87-9 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 19.83
TPSA : 38.67 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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 0.12
Log Po/w (WLOGP) : -0.13
Log Po/w (MLOGP) : -1.44
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.16
Solubility : 5.63 mg/ml ; 0.0695 mol/l
Class : Very soluble
Log S (Ali) : -0.49
Solubility : 26.4 mg/ml ; 0.325 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.16
Solubility : 5.57 mg/ml ; 0.0687 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 290-87-9 ]

Signal Word:Danger Class:6.1,8
Precautionary Statements:P501-P201-P264-P280-P308+P313-P305+P351+P338+P310 UN#:2928
Hazard Statements:H302-H315-H318-H360 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 290-87-9 ]

* 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 [ 290-87-9 ]
  • Downstream synthetic route of [ 290-87-9 ]

[ 290-87-9 ] Synthesis Path-Upstream   1~35

  • 1
  • [ 74-90-8 ]
  • [ 290-87-9 ]
Reference: [1] Patent: US2878249, 1956, ,
[2] Journal of the American Chemical Society, 1954, vol. 76, p. 5646
[3] Chemische Berichte, [4] Chemische Berichte, 1966, vol. 99, p. 431 - 444
[5] Angewandte Chemie, [6] Angewandte Chemie, 1963, vol. 75, p. 393 - 407
[7] , Gmelin Handbook: C: MVol.D1, 15.11.1.1, page 199 - 206,
  • 2
  • [ 50-00-0 ]
  • [ 74-89-5 ]
  • [ 290-87-9 ]
Reference: [1] Patent: US7569719, 2009, B1, . Location in patent: Page/Page column 10
  • 3
  • [ 6313-33-3 ]
  • [ 290-87-9 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 1470,1473
[2] Journal of the American Chemical Society, 1959, vol. 81, p. 1470,1473
  • 4
  • [ 24838-21-9 ]
  • [ 290-87-9 ]
Reference: [1] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1969, p. 2074 - 2078[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1969, p. 2224 - 2230[3] C.A., 1970, vol. 72, p. 31761
[4] , Gmelin Handbook: F: PerFHalOrg.2, 1.3.4, page 137 - 166,
  • 5
  • [ 60099-09-4 ]
  • [ 290-87-9 ]
Reference: [1] Angewandte Chemie, 1956, vol. 68, p. 649
  • 6
  • [ 102-82-9 ]
  • [ 6313-33-3 ]
  • [ 290-87-9 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 1470,1473
  • 7
  • [ 4483-79-8 ]
  • [ 290-87-9 ]
Reference: [1] Journal of the Chemical Society, 1930, p. 1834,1838
[2] Journal of the Chemical Society, 1935, p. 674,677, 678
  • 8
  • [ 112793-15-4 ]
  • [ 290-87-9 ]
  • [ 112793-16-5 ]
Reference: [1] Inorganic Chemistry, [2] Inorganic Chemistry, 1988, vol. 27, p. 1178 - 1187
  • 9
  • [ 60099-09-4 ]
  • [ 60-23-1 ]
  • [ 504-79-0 ]
  • [ 290-87-9 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 47, p. 4903 - 4906
[2] Tetrahedron Letters, 1982, vol. 23, # 47, p. 4903 - 4906
[3] Tetrahedron Letters, 1982, vol. 23, # 47, p. 4903 - 4906
  • 10
  • [ 74-90-8 ]
  • [ 290-87-9 ]
  • [ 74-90-8 ]
  • [ 74-90-8 ]
Reference: [1] Journal of Physical Chemistry, 1988, vol. 92, p. 2913 - 2925
  • 11
  • [ 4774-33-8 ]
  • [ 77287-34-4 ]
  • [ 290-87-9 ]
Reference: [1] Angewandte Chemie, 1959, vol. 71, p. 753,757[2] Chemische Berichte, 1962, vol. 95, p. 2049,2052,2053
[3] Angewandte Chemie, 1959, vol. 71, p. 769,774
  • 12
  • [ 85737-65-1 ]
  • [ 91-66-7 ]
  • [ 290-87-9 ]
Reference: [1] Angewandte Chemie, 1956, vol. 68, p. 649
  • 13
  • [ 4774-33-8 ]
  • [ 290-87-9 ]
Reference: [1] Angewandte Chemie, 1959, vol. 71, p. 769,774
  • 14
  • [ 85737-65-1 ]
  • [ 121-44-8 ]
  • [ 290-87-9 ]
Reference: [1] Zhurnal Obshchei Khimii, 1962, vol. 32, p. 3409,3414; engl. Ausg. S. 3345, 3347
  • 15
  • [ 109-99-9 ]
  • [ 110-86-1 ]
  • [ 7647-01-0 ]
  • [ 74-90-8 ]
  • [ 290-87-9 ]
Reference: [1] Patent: US2878249, 1956, ,
  • 16
  • [ 109-99-9 ]
  • [ 91-22-5 ]
  • [ 7647-01-0 ]
  • [ 74-90-8 ]
  • [ 290-87-9 ]
Reference: [1] Patent: US2878249, 1956, ,
  • 17
  • [ 290-87-9 ]
  • [ 79-17-4 ]
  • [ 61-82-5 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 2839,2843
[2] Patent: US2763661, 1955, ,
  • 18
  • [ 290-87-9 ]
  • [ 2831-66-5 ]
  • [ 108-77-0 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 44 - 48
[2] , Gmelin Handbook: C: MVol.D1, 18.1, page 248 - 250,
  • 19
  • [ 290-87-9 ]
  • [ 56-23-5 ]
  • [ 7782-50-5 ]
  • [ 2831-66-5 ]
  • [ 108-77-0 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 44,47
  • 20
  • [ 290-87-9 ]
  • [ 59-88-1 ]
  • [ 13423-60-4 ]
Reference: [1] Organometallics, 2010, vol. 29, # 21, p. 5681 - 5692
  • 21
  • [ 290-87-9 ]
  • [ 15485-66-2 ]
  • [ 491-80-5 ]
Reference: [1] Angewandte Chemie, 1981, vol. 93, # 1, p. 129 - 130
  • 22
  • [ 290-87-9 ]
  • [ 4426-72-6 ]
  • [ 930-33-6 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 2839,2843
  • 23
  • [ 290-87-9 ]
  • [ 5930-94-9 ]
  • [ 272-50-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 17, p. 8614 - 8623
  • 24
  • [ 290-87-9 ]
  • [ 272-50-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 17, p. 8614 - 8623
  • 25
  • [ 290-87-9 ]
  • [ 5653-40-7 ]
  • [ 13794-72-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 4, p. 417 - 420
  • 26
  • [ 290-87-9 ]
  • [ 24234-61-5 ]
  • [ 87379-42-8 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1992, vol. 28, # 9, p. 1054 - 1059[2] Khimiya Geterotsiklicheskikh Soedinenii, 1992, # 9, p. 1243 - 1249
  • 27
  • [ 290-87-9 ]
  • [ 1149-24-2 ]
  • [ 110960-73-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1992, vol. 28, # 9, p. 1054 - 1059[2] Khimiya Geterotsiklicheskikh Soedinenii, 1992, # 9, p. 1243 - 1249
  • 28
  • [ 290-87-9 ]
  • [ 6313-33-3 ]
  • [ 110960-73-1 ]
Reference: [1] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[2] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
  • 29
  • [ 290-87-9 ]
  • [ 6313-33-3 ]
  • [ 110960-73-1 ]
Reference: [1] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[2] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
  • 30
  • [ 290-87-9 ]
  • [ 6313-33-3 ]
  • [ 110960-73-1 ]
Reference: [1] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[2] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
  • 31
  • [ 290-87-9 ]
  • [ 6313-33-3 ]
  • [ 110960-73-1 ]
Reference: [1] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[2] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
  • 32
  • [ 290-87-9 ]
  • [ 6313-33-3 ]
  • [ 110960-73-1 ]
Reference: [1] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[2] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
[3] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[4] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
  • 33
  • [ 290-87-9 ]
  • [ 110960-73-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1992, vol. 28, # 9, p. 1054 - 1059[2] Khimiya Geterotsiklicheskikh Soedinenii, 1992, # 9, p. 1243 - 1249
  • 34
  • [ 290-87-9 ]
  • [ 126674-77-9 ]
  • [ 379228-58-7 ]
Reference: [1] Patent: WO2006/64217, 2006, A2, . Location in patent: Page/Page column 52-53
  • 35
  • [ 290-87-9 ]
  • [ 114344-60-4 ]
  • [ 1260657-19-9 ]
Reference: [1] Patent: WO2012/595, 2012, A1, . Location in patent: Page/Page column 86
[2] Patent: US2013/102603, 2013, A1, . Location in patent: Paragraph 0372; 0373
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