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[ CAS No. 97-99-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 97-99-4
Chemical Structure| 97-99-4
Chemical Structure| 97-99-4
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Product Details of [ 97-99-4 ]

CAS No. :97-99-4 MDL No. :MFCD00005372
Formula : C5H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :102.13 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 97-99-4 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.28
TPSA : 29.46 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) : -9.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : -3.9
Log Po/w (WLOGP) : 0.16
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : -0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : 2.05
Solubility : 11500.0 mg/ml ; 112.0 mol/l
Class : Highly soluble
Log S (Ali) : 3.88
Solubility : 770000.0 mg/ml ; 7540.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.25
Solubility : 57.0 mg/ml ; 0.558 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 97-99-4 ]

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 [ 97-99-4 ]

* 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 [ 97-99-4 ]
  • Downstream synthetic route of [ 97-99-4 ]

[ 97-99-4 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 14697-46-2 ]
  • [ 19752-84-2 ]
  • [ 97-99-4 ]
Reference: [1] Green Chemistry, 2009, vol. 11, # 1, p. 48 - 52
[2] Journal of Chemical and Engineering Data, 2009, vol. 54, # 9, p. 2666 - 2668
  • 2
  • [ 6790-38-1 ]
  • [ 19752-84-2 ]
  • [ 97-99-4 ]
  • [ 21915-56-0 ]
Reference: [1] Heterocycles, 1982, vol. 18, p. 281 - 284
  • 3
  • [ 97-99-4 ]
  • [ 33414-62-9 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 4, p. 1331 - 1336
[2] Patent: WO2016/19228, 2016, A1,
  • 4
  • [ 98-01-1 ]
  • [ 64-17-5 ]
  • [ 97-99-4 ]
  • [ 98-00-0 ]
  • [ 6270-56-0 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 9, p. 2110 - 2117
  • 5
  • [ 98-01-1 ]
  • [ 64-17-5 ]
  • [ 96-47-9 ]
  • [ 97-99-4 ]
  • [ 98-00-0 ]
  • [ 6270-56-0 ]
  • [ 90755-37-6 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 9, p. 2110 - 2117
  • 6
  • [ 97-99-4 ]
  • [ 16874-33-2 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 1, p. 48 - 61
[2] Journal of the American Chemical Society, 2016, vol. 138, # 27, p. 8344 - 8347
[3] Journal of Medicinal Chemistry, 1995, vol. 38, # 15, p. 2830 - 2841
  • 7
  • [ 97-99-4 ]
  • [ 7681-84-7 ]
  • [ 16874-33-2 ]
Reference: [1] Polyhedron, 2011, vol. 30, # 17, p. 2768 - 2775
  • 8
  • [ 97-99-4 ]
  • [ 96-48-0 ]
  • [ 16874-33-2 ]
  • [ 110-15-6 ]
Reference: [1] Tetrahedron, 1991, vol. 47, # 4-5, p. 715 - 724
  • 9
  • [ 97-99-4 ]
  • [ 1119-51-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1984, vol. 23, # 3, p. 238 - 240
  • 10
  • [ 97-99-4 ]
  • [ 87392-07-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 15, p. 2830 - 2841
  • 11
  • [ 97-99-4 ]
  • [ 87392-07-2 ]
  • [ 87392-05-0 ]
Reference: [1] Tetrahedron: Asymmetry, 1993, vol. 4, # 4, p. 617 - 620
  • 12
  • [ 97-99-4 ]
  • [ 87392-05-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 15, p. 2830 - 2841
  • 13
  • [ 97-99-4 ]
  • [ 87392-07-2 ]
  • [ 87392-05-0 ]
Reference: [1] Tetrahedron: Asymmetry, 1993, vol. 4, # 4, p. 617 - 620
  • 14
  • [ 1708-29-8 ]
  • [ 201230-82-2 ]
  • [ 97-99-4 ]
  • [ 124391-75-9 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 38, p. 14306 - 14312
  • 15
  • [ 1191-99-7 ]
  • [ 201230-82-2 ]
  • [ 97-99-4 ]
  • [ 124391-75-9 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 38, p. 14306 - 14312
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