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[ CAS No. 487-51-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 487-51-4
Chemical Structure| 487-51-4
Chemical Structure| 487-51-4
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Product Details of [ 487-51-4 ]

CAS No. :487-51-4 MDL No. :MFCD00001582
Formula : C10H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VLTANIMRIRCCOQ-UHFFFAOYSA-N
M.W : 182.22 Pubchem ID :79020
Synonyms :

Calculated chemistry of [ 487-51-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.08
TPSA : 43.37 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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.24
Solubility : 10.5 mg/ml ; 0.0578 mol/l
Class : Very soluble
Log S (Ali) : -1.23
Solubility : 10.7 mg/ml ; 0.0589 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 2.73 mg/ml ; 0.015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.33

Safety of [ 487-51-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 487-51-4 ]

* 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 [ 487-51-4 ]
  • Downstream synthetic route of [ 487-51-4 ]

[ 487-51-4 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 50-00-0 ]
  • [ 141-97-9 ]
  • [ 487-51-4 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 4, p. 1458 - 1463
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1979, p. 1837 - 1846
[3] Organic and Biomolecular Chemistry, 2009, vol. 7, # 17, p. 3372 - 3378
  • 2
  • [ 141-97-9 ]
  • [ 487-51-4 ]
Reference: [1] Journal of Organic Chemistry, 1939, vol. 4, p. 266,268
[2] Journal of the American Chemical Society, 1943, vol. 65, p. 631,634
  • 3
  • [ 87450-29-1 ]
  • [ 487-51-4 ]
Reference: [1] Australian Journal of Chemistry, 1984, vol. 37, # 10, p. 2037 - 2058
  • 4
  • [ 71898-89-0 ]
  • [ 487-51-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1931, vol. <4> 49, p. 1498,1512
  • 5
  • [ 141-97-9 ]
  • [ 2543-57-9 ]
  • [ 487-51-4 ]
Reference: [1] Chemische Berichte, 1938, vol. 71, p. 2090
[2] Journal of the Chemical Society, 1949, p. 708,712
  • 6
  • [ 35490-05-2 ]
  • [ 487-51-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1972, p. 602 - 605
  • 7
  • [ 75-11-6 ]
  • [ 141-97-9 ]
  • [ 487-51-4 ]
Reference: [1] Chemische Berichte, 1905, vol. 38, p. 982
[2] Justus Liebigs Annalen der Chemie, 1909, vol. 366, p. 140
[3] Chemische Berichte, 1905, vol. 38, p. 970
[4] Chemische Berichte, 1893, vol. 26, p. 884
[5] Chemische Berichte, 1912, vol. 45, p. 2686[6] Chemische Berichte, 1922, vol. 55, p. 2479
[7] Justus Liebigs Annalen der Chemie, 1905, vol. 342, p. 336,337
  • 8
  • [ 141-97-9 ]
  • [ 78-94-4 ]
  • [ 487-51-4 ]
Reference: [1] Tetrahedron Letters, 1995, vol. 36, # 46, p. 8395 - 8398
  • 9
  • [ 94400-23-4 ]
  • [ 74-88-4 ]
  • [ 487-51-4 ]
  • [ 28790-87-6 ]
Reference: [1] Australian Journal of Chemistry, 1984, vol. 37, # 10, p. 2037 - 2058
  • 10
  • [ 110-89-4 ]
  • [ 50-00-0 ]
  • [ 141-97-9 ]
  • [ 487-51-4 ]
Reference: [1] Journal of the American Chemical Society, 1943, vol. 65, p. 631,634
  • 11
  • [ 75-11-6 ]
  • [ 1007476-32-5 ]
  • [ 487-51-4 ]
Reference: [1] Chemische Berichte, vol. 26, p. 876
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