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[ CAS No. 553-26-4 ] {[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| 553-26-4
Chemical Structure| 553-26-4
Structure of 553-26-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 553-26-4 ]

CAS No. :553-26-4 MDL No. :MFCD00006416
Formula : C10H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :MWVTWFVJZLCBMC-UHFFFAOYSA-N
M.W :156.18 Pubchem ID :11107
Synonyms :

Calculated chemistry of [ 553-26-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.47
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.803 mg/ml ; 0.00514 mol/l
Class : Soluble
Log S (Ali) : -1.42
Solubility : 5.93 mg/ml ; 0.0379 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0109 mg/ml ; 0.00007 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 553-26-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 553-26-4 ]

* 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 [ 553-26-4 ]
  • Downstream synthetic route of [ 553-26-4 ]

[ 553-26-4 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 110-86-1 ]
  • [ 626-64-2 ]
  • [ 553-26-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2335 - 2338
  • 2
  • [ 553-26-4 ]
  • [ 581-45-3 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 29, p. 4915 - 4917
[2] Organic Process Research and Development, 2003, vol. 7, # 5, p. 663 - 675
[3] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 16, p. 2213 - 2216
[4] Monatshefte fuer Chemie, 1882, vol. 3, p. 864,874
[5] Journal of the American Chemical Society, 1931, vol. 53, p. 277,279
[6] Bulletin de la Societe Chimique de France, 1996, vol. 133, # 4, p. 369 - 379
[7] Tetrahedron Letters, 1993, vol. 34, # 33, p. 5287 - 5288
[8] Patent: US6391880, 2002, B1, . Location in patent: Page column 15
[9] Patent: US2008/318923, 2008, A1, . Location in patent: Page/Page column 75-76
  • 3
  • [ 553-26-4 ]
  • [ 74-87-3 ]
  • [ 1910-42-5 ]
Reference: [1] Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 1984, vol. 80, p. 3257 - 3274
[2] Patent: CN107935918, 2018, A, . Location in patent: Paragraph 0041-0043
  • 4
  • [ 553-26-4 ]
  • [ 74-88-4 ]
  • [ 1910-42-5 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 32, p. 13311 - 13317
  • 5
  • [ 553-26-4 ]
  • [ 79-11-8 ]
  • [ 1910-42-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 46, p. 14427 - 14430[2] Angew. Chem., 2016, vol. 128, # 46, p. 14639 - 14643
[3] Organic Letters, 2018, vol. 20, # 2, p. 361 - 364
  • 6
  • [ 553-26-4 ]
  • [ 77-78-1 ]
  • [ 1910-42-5 ]
Reference: [1] Biochemische Zeitschrift, 1932, vol. 250, p. 564,565
[2] Journal of the American Chemical Society, 1933, vol. 55, p. 1481,1484[3] J. gen. Physiol., 1933, vol. 16, p. 859,861
  • 7
  • [ 553-26-4 ]
  • [ 1910-42-5 ]
Reference: [1] Journal of Physical Chemistry, 1984, vol. 88, # 24, p. 5951 - 5956
  • 8
  • [ 553-26-4 ]
  • [ 100-44-7 ]
  • [ 1102-19-8 ]
Reference: [1] Journal of Physical Chemistry, 1984, vol. 88, # 24, p. 5951 - 5956
[2] Molecular Crystals and Liquid Crystals (1969-1991), 1990, vol. 190, p. 259 - 264
[3] Journal of the American Chemical Society, 1981, vol. 103, # 18, p. 5333 - 5336
[4] Journal of physical chemistry, 1988, vol. 92, # 9, p. 2592 - 2597
  • 9
  • [ 553-26-4 ]
  • [ 629-04-9 ]
  • [ 6159-05-3 ]
Reference: [1] Russian Journal of General Chemistry, 1996, vol. 66, # 9, p. 1490 - 1496
[2] Patent: CN106916099, 2017, A, . Location in patent: Paragraph 0105; 0106
  • 10
  • [ 553-26-4 ]
  • [ 629-04-9 ]
  • [ 6159-05-3 ]
  • [ 39127-10-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 3, p. 367 - 372
  • 11
  • [ 553-26-4 ]
  • [ 53344-73-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 4, p. 909 - 912
[2] Journal of Heterocyclic Chemistry, 1986, vol. 23, # 4, p. 1071 - 1077
  • 12
  • [ 553-26-4 ]
  • [ 113682-56-7 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 46, p. 16913 - 16922
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