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[ CAS No. 4313-03-5 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Chemical Structure| 4313-03-5
Chemical Structure| 4313-03-5
Structure of 4313-03-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4313-03-5 ]

CAS No. :4313-03-5 MDL No. :MFCD00007005
Formula : C7H10O Boiling Point : -
Linear Structure Formula :- InChI Key :SATICYYAWWYRAM-VNKDHWASSA-N
M.W : 110.15 Pubchem ID :5283321
Synonyms :
trans,trans-2,4-Heptadienall;(2E,4E)-Hepta-2,4-dienal

Calculated chemistry of [ 4313-03-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.02
TPSA : 17.07 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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.35
Solubility : 4.97 mg/ml ; 0.0451 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 2.83 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.74
Solubility : 20.2 mg/ml ; 0.183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 4313-03-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P312 UN#:2810
Hazard Statements:H302-H311-H315 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4313-03-5 ]

* 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 [ 4313-03-5 ]
  • Downstream synthetic route of [ 4313-03-5 ]

[ 4313-03-5 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 81981-06-8 ]
  • [ 4313-03-5 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 2, p. 209 - 212
[2] Tetrahedron Letters, 1982, vol. 23, # 2, p. 209 - 212
  • 2
  • [ 123-38-6 ]
  • [ 189068-20-0 ]
  • [ 4313-03-5 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 13, p. 1666 - 1670
  • 3
  • [ 6107-37-5 ]
  • [ 4313-03-5 ]
  • [ 4313-02-4 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 17, p. 3003 - 3008
  • 4
  • [ 1576-95-0 ]
  • [ 1099-45-2 ]
  • [ 4313-03-5 ]
  • [ 4313-02-4 ]
Reference: [1] Synthetic Communications, 2003, vol. 33, # 18, p. 3233 - 3241
  • 5
  • [ 102299-04-7 ]
  • [ 4313-03-5 ]
Reference: [1] Tetrahedron, 1996, vol. 52, # 10, p. 3631 - 3658
[2] Tetrahedron Letters, 1993, vol. 34, # 39, p. 6321 - 6324
  • 6
  • [ 70979-88-3 ]
  • [ 4313-03-5 ]
  • [ 4313-02-4 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 2, p. 209 - 212
  • 7
  • [ 39924-42-0 ]
  • [ 4313-03-5 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 2, p. 209 - 212
  • 8
  • [ 123-38-6 ]
  • [ 4313-03-5 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1580
  • 9
  • [ 65518-46-9 ]
  • [ 4313-03-5 ]
Reference: [1] Australian Journal of Chemistry, 1956, vol. 9, p. 420,422
  • 10
  • [ 1576-87-0 ]
  • [ 4313-03-5 ]
Reference: [1] Australian Journal of Chemistry, 1956, vol. 9, p. 420,422
  • 11
  • [ 123-73-9 ]
  • [ 23719-80-4 ]
  • [ 4313-03-5 ]
Reference: [1] Chemistry Letters, 1976, p. 1297 - 1298
  • 12
  • [ 616-25-1 ]
  • [ 6228-98-4 ]
  • [ 4313-03-5 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1978, p. 924 - 925
  • 13
  • [ 131947-32-5 ]
  • [ 4313-03-5 ]
  • [ 4313-02-4 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1990, # 19, p. 1362 - 1363
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