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[ CAS No. 119-24-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 119-24-4
Chemical Structure| 119-24-4
Structure of 119-24-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 119-24-4 ]

CAS No. :119-24-4 MDL No. :MFCD00075823
Formula : C14H12N6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JOAQINSXLLMRCV-UHFFFAOYSA-N
M.W : 312.28 Pubchem ID :135398749
Synonyms :

Calculated chemistry of [ 119-24-4 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 83.11
TPSA : 146.88 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) : -8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.52
Log Po/w (XLOGP3) : 0.03
Log Po/w (WLOGP) : 0.27
Log Po/w (MLOGP) : -1.39
Log Po/w (SILICOS-IT) : 0.75
Consensus Log Po/w : 0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 2.81 mg/ml ; 0.009 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.673 mg/ml ; 0.00215 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.46
Solubility : 0.0108 mg/ml ; 0.0000344 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.48

Safety of [ 119-24-4 ]

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 [ 119-24-4 ]

* 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 [ 119-24-4 ]
  • Downstream synthetic route of [ 119-24-4 ]

[ 119-24-4 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 59-30-3 ]
  • [ 119-24-4 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 16, p. 5016 - 5021
[2] Journal of the American Chemical Society, 1997, vol. 119, # 42, p. 10004 - 10013
[3] Journal of the American Chemical Society, 1997, vol. 119, # 42, p. 10004 - 10013
[4] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 17, p. 5029 - 5032
[5] Patent: US2007/276018, 2007, A1, . Location in patent: Page/Page column 29-30
  • 2
  • [ 59-30-3 ]
  • [ 119-24-4 ]
Reference: [1] Patent: WO2008/98112, 2008, A2, . Location in patent: Page/Page column 30-31
  • 3
  • [ 223378-69-6 ]
  • [ 65165-92-6 ]
  • [ 119-24-4 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 42, p. 10004 - 10013
  • 4
  • [ 65165-92-6 ]
  • [ 119-24-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 7, p. 1227 - 1233
  • 5
  • [ 197151-79-4 ]
  • [ 119-24-4 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 42, p. 10004 - 10013
[2] Journal of the American Chemical Society, 1997, vol. 119, # 42, p. 10004 - 10013
  • 6
  • [ 2134-76-1 ]
  • [ 119-24-4 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 19, p. 5220 - 5223
  • 7
  • [ 223378-68-5 ]
  • [ 65165-92-6 ]
  • [ 119-24-4 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 42, p. 10004 - 10013
  • 8
  • [ 223378-68-5 ]
  • [ 119-24-4 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 42, p. 10004 - 10013
  • 9
  • [ 27345-61-5 ]
  • [ 119-24-4 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 19, p. 5220 - 5223
  • 10
  • [ 150-13-0 ]
  • [ 119-24-4 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 23
  • 11
  • [ 1004-75-7 ]
  • [ 5221-17-0 ]
  • [ 150-13-0 ]
  • [ 119-24-4 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 20,21,22
  • 12
  • [ 404-26-2 ]
  • [ 119-24-4 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 10, p. 1311 - 1323
  • 13
  • [ 126063-08-9 ]
  • [ 119-24-4 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 10, p. 1311 - 1323
  • 14
  • [ 132887-42-4 ]
  • [ 119-24-4 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 10, p. 1311 - 1323
  • 15
  • [ 55668-04-7 ]
  • [ 119-24-4 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 10, p. 1311 - 1323
  • 16
  • [ 71084-65-6 ]
  • [ 119-24-4 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 10, p. 1311 - 1323
  • 17
  • [ 65165-92-6 ]
  • [ 108-24-7 ]
  • [ 119-24-4 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 18, p. 3666 - 3667
  • 18
  • [ 1004-75-7 ]
  • [ 3475-39-6 ]
  • [ 150-13-0 ]
  • [ 119-24-4 ]
Reference: [1] Chemische Berichte, 1949, vol. 82, p. 333,336
  • 19
  • [ 119-24-4 ]
  • [ 407-25-0 ]
  • [ 37793-53-6 ]
Reference: [1] Patent: WO2008/98112, 2008, A2, . Location in patent: Page/Page column 30-31
[2] Patent: US2018/170934, 2018, A1, . Location in patent: Paragraph 0236
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