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[ CAS No. 5325-94-0 ] {[proInfo.proName]}

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Chemical Structure| 5325-94-0
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Product Details of [ 5325-94-0 ]

CAS No. :5325-94-0 MDL No. :MFCD00047470
Formula : C8H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YSPVHAUJXLGZHP-UHFFFAOYSA-N
M.W : 157.21 Pubchem ID :21399
Synonyms :

Calculated chemistry of [ 5325-94-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.94
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 5.44 mg/ml ; 0.0346 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 4.31 mg/ml ; 0.0274 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.07
Solubility : 13.3 mg/ml ; 0.0847 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 5325-94-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5325-94-0 ]

* 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 [ 5325-94-0 ]
  • Downstream synthetic route of [ 5325-94-0 ]

[ 5325-94-0 ] Synthesis Path-Upstream   1~28

  • 1
  • [ 5325-94-0 ]
  • [ 6457-49-4 ]
Reference: [1] Patent: US5081128, 1992, A,
  • 2
  • [ 110-89-4 ]
  • [ 541-41-3 ]
  • [ 5325-94-0 ]
Reference: [1] Heterocycles, 1995, vol. 40, # 1, p. 79 - 84
[2] Farmaco, Edizione Scientifica, 1985, vol. 40, # 8, p. 581 - 588
[3] Journal of Physical Chemistry A, 1999, vol. 103, # 17, p. 3155 - 3162
[4] Chemische Berichte, 1882, vol. 15, p. 425
[5] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1912, vol. 81, p. 297
[6] Journal of Organic Chemistry, 1994, vol. 59, # 5, p. 1095 - 1101
[7] Molecules, 2011, vol. 16, # 7, p. 5963 - 5974
[8] Acta Poloniae Pharmaceutica - Drug Research, 2018, vol. 75, # 3, p. 649 - 658
  • 3
  • [ 110-89-4 ]
  • [ 50893-36-2 ]
  • [ 5325-94-0 ]
Reference: [1] Synthesis, 1986, # 8, p. 627 - 632
  • 4
  • [ 110-89-4 ]
  • [ 105-58-8 ]
  • [ 5325-94-0 ]
Reference: [1] Journal of Catalysis, 2002, vol. 205, # 1, p. 199 - 204
[2] RSC Advances, 2016, vol. 6, # 82, p. 78576 - 78584
  • 5
  • [ 1039553-33-7 ]
  • [ 5325-94-0 ]
  • [ 67902-44-7 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 16, p. 6166 - 6171
  • 6
  • [ 97463-22-4 ]
  • [ 5325-94-0 ]
  • [ 67242-75-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 9-10, p. 377 - 389
  • 7
  • [ 77120-00-4 ]
  • [ 5325-94-0 ]
  • [ 67242-74-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 9-10, p. 377 - 389
  • 8
  • [ 98450-79-4 ]
  • [ 5325-94-0 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1986, vol. 319, # 8, p. 694 - 704
  • 9
  • [ 110-89-4 ]
  • [ 93228-50-3 ]
  • [ 5325-94-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 6, p. 2174 - 2181
  • 10
  • [ 817-87-8 ]
  • [ 5325-94-0 ]
Reference: [1] Heterocycles, 1987, vol. 25, p. 433 - 436
  • 11
  • [ 110-89-4 ]
  • [ 74-96-4 ]
  • [ 124-38-9 ]
  • [ 5325-94-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 5, p. 1534 - 1538
  • 12
  • [ 50339-66-7 ]
  • [ 5325-94-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 9-10, p. 377 - 389
[2] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 9-10, p. 377 - 389
  • 13
  • [ 110-89-4 ]
  • [ 383-63-1 ]
  • [ 5325-94-0 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 2990,2992
  • 14
  • [ 110-89-4 ]
  • [ 124-38-9 ]
  • [ 122-51-0 ]
  • [ 100-74-3 ]
  • [ 2591-86-8 ]
  • [ 5325-94-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 2, p. 455 - 458
  • 15
  • [ 110-89-4 ]
  • [ 6829-41-0 ]
  • [ 5325-94-0 ]
Reference: [1] Journal of Organic Chemistry, 1956, vol. 21, p. 1358,1360
  • 16
  • [ 110-89-4 ]
  • [ 5408-04-8 ]
  • [ 5325-94-0 ]
Reference: [1] Journal of Organic Chemistry, 1956, vol. 21, p. 1358,1360
  • 17
  • [ 110-89-4 ]
  • [ 3741-66-0 ]
  • [ 5325-94-0 ]
  • [ 776-75-0 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1152,1155
  • 18
  • [ 541-41-3 ]
  • [ 97463-22-4 ]
  • [ 5325-94-0 ]
  • [ 67242-75-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 9-10, p. 377 - 389
  • 19
  • [ 110-89-4 ]
  • [ 18417-40-8 ]
  • [ 5325-94-0 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1901, vol. 133, p. 104[2] Bulletin de la Societe Chimique de France, 1902, vol. <3> 27, p. 1172
  • 20
  • [ 110-89-4 ]
  • [ 36955-31-4 ]
  • [ 5325-94-0 ]
  • [ 44414-28-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 635 - 642
  • 21
  • [ 110-89-4 ]
  • [ 140410-40-8 ]
  • [ 5325-94-0 ]
  • [ 140410-31-7 ]
Reference: [1] Chemische Berichte, 1992, vol. 125, # 6, p. 1501 - 1506
  • 22
  • [ 110-89-4 ]
  • [ 3278-35-1 ]
  • [ 74-88-4 ]
  • [ 5325-94-0 ]
  • [ 56525-81-6 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1983, vol. 15, p. 245 - 252
  • 23
  • [ 110-89-4 ]
  • [ 3278-35-1 ]
  • [ 5325-94-0 ]
  • [ 56525-81-6 ]
  • [ 28563-38-4 ]
  • [ 44414-28-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 635 - 642
  • 24
  • [ 110-89-4 ]
  • [ 3878-46-4 ]
  • [ 5325-94-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1901, vol. <3> 25, p. 634
[2] Bulletin de la Societe Chimique de France, 1901, vol. <3> 25, p. 634
  • 25
  • [ 110-89-4 ]
  • [ 3878-46-4 ]
  • [ 5325-94-0 ]
  • [ 108-95-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1901, vol. <3> 25, p. 634
  • 26
  • [ 5325-94-0 ]
  • [ 580-13-2 ]
  • [ 613-56-9 ]
Reference: [1] Journal of Physical Chemistry A, 1999, vol. 103, # 17, p. 3155 - 3162
  • 27
  • [ 5325-94-0 ]
  • [ 4541-70-2 ]
  • [ 613-56-9 ]
Reference: [1] Heterocycles, 1995, vol. 40, # 1, p. 79 - 84
  • 28
  • [ 5325-94-0 ]
  • [ 24424-99-5 ]
  • [ 142851-03-4 ]
Reference: [1] Patent: US2004/44015, 2004, A1,
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