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[ CAS No. 3249-68-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3249-68-1
Chemical Structure| 3249-68-1
Chemical Structure| 3249-68-1
Structure of 3249-68-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3249-68-1 ]

CAS No. :3249-68-1 MDL No. :MFCD00009401
Formula : C8H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KQWWVLVLVYYYDT-UHFFFAOYSA-N
M.W : 158.20 Pubchem ID :238498
Synonyms :
Ethyl 3-oxohexanoate
Chemical Name :Ethyl Butyrylacetate

Calculated chemistry of [ 3249-68-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.05
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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 12.4 mg/ml ; 0.0785 mol/l
Class : Very soluble
Log S (Ali) : -1.58
Solubility : 4.14 mg/ml ; 0.0261 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.0 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 3249-68-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P370+P378-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3249-68-1 ]

* 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 [ 3249-68-1 ]
  • Downstream synthetic route of [ 3249-68-1 ]

[ 3249-68-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3249-68-1 ]
  • [ 17356-08-0 ]
  • [ 51-52-5 ]
Reference: [1] RSC Advances, 2017, vol. 7, # 28, p. 17427 - 17441
[2] Journal of the American Chemical Society, 1945, vol. 67, p. 2197,2200
[3] Bulletin des Societes Chimiques Belges, 1950, vol. 59, p. 689
[4] Zhurnal Obshchei Khimii, 1951, vol. 21, p. 760,762;engl.Ausg.S.837,839
[5] European Journal of Medicinal Chemistry, 1988, vol. 23, # 1, p. 53 - 62
[6] Acta Chemica Scandinavica, 1996, vol. 50, # 5, p. 417 - 421
[7] Medicinal Chemistry Research, 2013, vol. 22, # 10, p. 5036 - 5043
  • 2
  • [ 3249-68-1 ]
  • [ 2305-25-1 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 6, p. 1639 - 1646
[2] Collection of Czechoslovak Chemical Communications, 1970, vol. 35, p. 1399 - 1405
[3] Chemical Communications, 2003, # 15, p. 1912 - 1913
[4] Tetrahedron Letters, 2011, vol. 52, # 46, p. 6127 - 6129
  • 3
  • [ 3249-68-1 ]
  • [ 50461-74-0 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 14, p. 7268 - 7273
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