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[ CAS No. 13419-69-7 ] {[proInfo.proName]}

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Chemical Structure| 13419-69-7
Chemical Structure| 13419-69-7
Structure of 13419-69-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13419-69-7 ]

CAS No. :13419-69-7 MDL No. :MFCD00002705
Formula : C6H10O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NIONDZDPPYHYKY-SNAWJCMRSA-N
M.W : 114.14 Pubchem ID :5282707
Synonyms :
Chemical Name :trans-Hex-2-enoic acid

Calculated chemistry of [ 13419-69-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.25
TPSA : 37.3 ?2

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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 0.75
Consensus Log Po/w : 1.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.35
Solubility : 5.08 mg/ml ; 0.0445 mol/l
Class : Very soluble
Log S (Ali) : -1.98
Solubility : 1.18 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.48
Solubility : 37.5 mg/ml ; 0.329 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 13419-69-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 13419-69-7 ]

* 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.

  • Downstream synthetic route of [ 13419-69-7 ]

[ 13419-69-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 64-17-5 ]
  • [ 13419-69-7 ]
  • [ 27829-72-7 ]
  • 2
  • [ 123-72-8 ]
  • [ 27829-72-7 ]
  • [ 13419-69-7 ]
YieldReaction ConditionsOperation in experiment
With pyridine; malonic acid; sulfuric acid; In diethyl ether; (1) Ethyl 2-trans-n-hexenoate A mixture of 176 g. of malonic acid, 176 ml. of pyridine and 108 ml. of butanal was stirred at room temperature for 22 hours, at 40° to 45°C. for 20 hours and at 60° to 65°C. for 3 hours, successively. The reaction mixture was acidified with 250 ml. of 6N sulphuric acid. Diethyl ether was added and the aqueous layer separated. The aqueous layer was extracted with diethyl ether, and the combined organic layers were washed with 6N sulphuric acid, dried over calcium chloride and concentrated under reduced pressure to give 112 g. of 2-trans-n-hexenoic acid having the following physical characteristic: NMR (CDCl3 solution); delta: 12.4 (1H, s), 7.5-6.9 (1H, m), 6.2-5.7 (1H, d), 2.5-2.0 (2H, q), 1.85-1.2 (2H, m) and 0.95 (3H, t).
  • 3
  • [ 13419-69-7 ]
  • [ 27829-72-7 ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid; In diethyl ether; ethanol; benzene; 2-trans-n-Hexenoic acid (112 g.) was dissolved in a mixture of 400 ml. of benzene and 117 ml. of ethanol, 11.2 g. of p-toluenesulphonic acid were added an the mixture was refluxed overnight. The reaction mixture was diluted with 600 ml. of diethyl ether, washed and saturated aqueous sodium bicarbonate solution, dried over magnesium sulphate and concentrated under reduced pressure. Distillation of the crude product gave 105 g. of ethyl 2-trans-n-hexenoate having the following physical characteristics: b.p. 71°-72°C./20 mm.Hg; NMR (CDCl3 solution); delta: 7.2-6.65 (1H, m), 6.0-5.5 (1H, d); 4.4-3.9 (2H, q) and 2.4-1.9 (2H, q).
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