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[ CAS No. 96-54-8 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 96-54-8
Chemical Structure| 96-54-8
Chemical Structure| 96-54-8
Structure of 96-54-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 96-54-8 ]

CAS No. :96-54-8 MDL No. :MFCD00005345
Formula : C5H7N Boiling Point : -
Linear Structure Formula :C4H4N(CH3) InChI Key :OXHNLMTVIGZXSG-UHFFFAOYSA-N
M.W : 81.12 Pubchem ID :7304
Synonyms :

Calculated chemistry of [ 96-54-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.69
TPSA : 4.93 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 1.54 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 9.97 mg/ml ; 0.123 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 7.2 mg/ml ; 0.0887 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 96-54-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 96-54-8 ]

* 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 [ 96-54-8 ]
  • Downstream synthetic route of [ 96-54-8 ]

[ 96-54-8 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 96-54-8 ]
  • [ 75-36-5 ]
  • [ 932-16-1 ]
Reference: [1] Journal of Chemical Research, 2005, # 1, p. 67 - 68
[2] Synthetic Communications, 2008, vol. 38, # 2, p. 255 - 264
[3] Chemische Berichte, 1914, vol. 47, p. 1424
[4] Chemische Berichte, 1915, vol. 48, p. 1973
[5] Gazzetta Chimica Italiana, 1914, vol. 44, p. I 711[6] Chemische Berichte, 1914, vol. 47, p. 2431
[7] Journal of Organic Chemistry, 1957, vol. 22, p. 1260
[8] Journal of Organic Chemistry, 1957, vol. 22, p. 1260
  • 2
  • [ 96-54-8 ]
  • [ 108-24-7 ]
  • [ 932-16-1 ]
Reference: [1] Synthetic Communications, 2008, vol. 38, # 2, p. 255 - 264
[2] Journal of Chemical Research, 2005, # 1, p. 67 - 68
[3] Gazzetta Chimica Italiana, 1885, vol. 15, p. 12[4] Chemische Berichte, 1884, vol. 17, p. 2947
[5] Canadian Journal of Chemistry, 1957, vol. 35, p. 21,26
[6] Canadian Journal of Chemistry, 1957, vol. 35, p. 21,26
  • 3
  • [ 96-54-8 ]
  • [ 127-19-5 ]
  • [ 932-16-1 ]
Reference: [1] Journal of the Indian Chemical Society, 2005, vol. 82, # 11, p. 1019 - 1021
  • 4
  • [ 96-54-8 ]
  • [ 932-16-1 ]
Reference: [1] Tetrahedron, 2015, vol. 71, # 39, p. 7367 - 7385
  • 5
  • [ 96-54-8 ]
  • [ 932-16-1 ]
  • [ 932-62-7 ]
  • [ 156210-71-8 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2013, vol. 50, # 4, p. 795 - 808
  • 6
  • [ 96-54-8 ]
  • [ 60-29-7 ]
  • [ 75-36-5 ]
  • [ 932-16-1 ]
Reference: [1] Chemische Berichte, 1914, vol. 47, p. 1424
[2] Chemische Berichte, 1915, vol. 48, p. 1973
[3] Gazzetta Chimica Italiana, 1914, vol. 44 I, p. 711[4] Chemische Berichte, 1914, vol. 47, p. 2431
  • 7
  • [ 96-54-8 ]
  • [ 127-09-3 ]
  • [ 108-24-7 ]
  • [ 932-16-1 ]
Reference: [1] Chemische Berichte, 1888, vol. 21, p. 2872
[2] Chemische Berichte, 1904, vol. 37, p. 2792[3] Gazzetta Chimica Italiana, 1885, vol. 15, p. 17
  • 8
  • [ 96-54-8 ]
  • [ 108-24-7 ]
  • [ 109-63-7 ]
  • [ 932-16-1 ]
Reference: [1] Canadian Journal of Chemistry, 1957, vol. 35, p. 21,26
  • 9
  • [ 96-54-8 ]
  • [ 108-24-7 ]
  • [ 5435-44-9 ]
  • [ 932-16-1 ]
Reference: [1] Canadian Journal of Chemistry, 1957, vol. 35, p. 21,26
  • 10
  • [ 96-54-8 ]
  • [ 124-38-9 ]
  • [ 6973-60-0 ]
  • [ 36929-61-0 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 31, p. 4512 - 4514
  • 11
  • [ 96-54-8 ]
  • [ 6973-60-0 ]
Reference: [1] Journal of Organic Chemistry, 1955, vol. 20, p. 225,228
  • 12
  • [ 96-54-8 ]
  • [ 67-56-1 ]
  • [ 56-23-5 ]
  • [ 37619-24-2 ]
Reference: [1] Russian Journal of Organic Chemistry, 2010, vol. 46, # 7, p. 1053 - 1059
  • 13
  • [ 96-54-8 ]
  • [ 37619-24-2 ]
Reference: [1] Journal of Organic Chemistry, 1955, vol. 20, p. 225,228
  • 14
  • [ 14558-49-7 ]
  • [ 96-54-8 ]
  • [ 109-97-7 ]
  • [ 21211-65-4 ]
  • [ 81263-87-8 ]
  • [ 83182-63-2 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 27, p. 6614 - 6622
  • 15
  • [ 96-54-8 ]
  • [ 76-02-8 ]
  • [ 35302-72-8 ]
Reference: [1] Patent: US2002/65227, 2002, A1,
[2] Patent: US6143901, 2000, A,
  • 16
  • [ 96-54-8 ]
  • [ 69807-81-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 21, p. 4198 - 4210
  • 17
  • [ 96-54-8 ]
  • [ 124-38-9 ]
  • [ 36929-61-0 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 31, p. 4512 - 4514
  • 18
  • [ 96-54-8 ]
  • [ 124-38-9 ]
  • [ 6973-60-0 ]
  • [ 36929-61-0 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 31, p. 4512 - 4514
  • 19
  • [ 96-54-8 ]
  • [ 1196-90-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 23, p. 8151 - 8153
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 2911 - 2935
[3] Patent: WO2013/164592, 2013, A1,
[4] Patent: WO2013/164593, 2013, A1,
[5] European Journal of Medicinal Chemistry, 2016, vol. 117, p. 47 - 58
[6] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 26, p. 5397 - 5403
  • 20
  • [ 96-54-8 ]
  • [ 26171-23-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, # 6, p. 1493 - 1495
[2] Organic Letters, 2010, vol. 12, # 24, p. 5740 - 5743
[3] Organic Process Research and Development, 2010, vol. 14, # 2, p. 362 - 368
  • 21
  • [ 96-54-8 ]
  • [ 77716-11-1 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 23, p. 8151 - 8153
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