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

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 13419-69-7
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 : -
Linear Structure Formula :- InChI Key :NIONDZDPPYHYKY-SNAWJCMRSA-N
M.W : 114.14 Pubchem ID :5282707
Synonyms :
trans-Hex-2-enoic acid
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 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) : -5.87 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:
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.

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

[ 13419-69-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6728-26-3 ]
  • [ 1129294-89-8 ]
  • [ 98-01-1 ]
  • [ 496-64-0 ]
  • [ 88-14-2 ]
  • [ 13419-69-7 ]
  • [ 1401094-48-1 ]
  • [ 1401094-49-2 ]
  • [ 1309945-34-3 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 40, p. 9967 - 9973,7
  • 2
  • [ 13419-69-7 ]
  • [ 2396-77-2 ]
Reference: [1] Patent: US4885383, 1989, A,
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