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[ CAS No. 54594-06-8 ] {[proInfo.proName]}

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Chemical Structure| 54594-06-8
Chemical Structure| 54594-06-8
Structure of 54594-06-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54594-06-8 ]

CAS No. :54594-06-8 MDL No. :MFCD00063104
Formula : C5H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WNNNWFKQCKFSDK-SCSAIBSYSA-N
M.W : 115.13 Pubchem ID :6992334
Synonyms :

Calculated chemistry of [ 54594-06-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.15
TPSA : 63.32 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) : -8.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : -2.26
Log Po/w (WLOGP) : -0.03
Log Po/w (MLOGP) : -2.31
Log Po/w (SILICOS-IT) : -0.38
Consensus Log Po/w : -0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.07
Solubility : 1350.0 mg/ml ; 11.7 mol/l
Class : Highly soluble
Log S (Ali) : 1.46
Solubility : 3350.0 mg/ml ; 29.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.26
Solubility : 210.0 mg/ml ; 1.82 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 54594-06-8 ]

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 [ 54594-06-8 ]

* 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 [ 54594-06-8 ]
  • Downstream synthetic route of [ 54594-06-8 ]

[ 54594-06-8 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 100516-55-0 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Journal of the American Chemical Society, 1988, vol. 110, # 5, p. 1547 - 1557
  • 2
  • [ 106-95-6 ]
  • [ 56-40-6 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2001, vol. 40, # 10, p. 1948 - 1951
  • 3
  • [ 556-56-9 ]
  • [ 56-40-6 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2001, vol. 40, # 10, p. 1948 - 1951
  • 4
  • [ 307304-61-6 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 22, p. 7310 - 7322
  • 5
  • [ 106-95-6 ]
  • [ 500137-55-3 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 2, p. 658 - 661
  • 6
  • [ 565237-60-7 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 7, p. 1244 - 1263
  • 7
  • [ 144073-06-3 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 23, p. 6286 - 6294
  • 8
  • [ 556-56-9 ]
  • [ 340039-87-4 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
  • [ 90-82-4 ]
Reference: [1] Tetrahedron Asymmetry, 2001, vol. 12, # 2, p. 181 - 183
  • 9
  • [ 124302-98-3 ]
  • [ 106-95-6 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Russian Chemical Bulletin, 2012, vol. 61, # 12, p. 2344 - 2349[2] Izv. Akad. Nauk, Ser. Khim., 2012, # 12, p. 2322 - 2327,6
  • 10
  • [ 144073-06-3 ]
  • [ 100-52-7 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
  • [ 144073-07-4 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 23, p. 6286 - 6294
  • 11
  • [ 125443-73-4 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 5and6, p. 881 - 888
  • 12
  • [ 125424-03-5 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 5and6, p. 881 - 888
  • 13
  • [ 125424-01-3 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 5and6, p. 881 - 888
  • 14
  • [ 125424-02-4 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 5and6, p. 881 - 888
  • 15
  • [ 125424-02-4 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 5and6, p. 881 - 888
  • 16
  • [ 125424-02-4 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 5and6, p. 881 - 888
  • 17
  • [ 125424-02-4 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 5and6, p. 881 - 888
  • 18
  • [ 135263-84-2 ]
  • [ 54594-06-8 ]
  • [ 16338-48-0 ]
  • [ 3209-39-0 ]
Reference: [1] Tetrahedron, 1995, vol. 51, # 14, p. 4183 - 4194
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