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[ CAS No. 110-38-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 110-38-3
Chemical Structure| 110-38-3
Chemical Structure| 110-38-3
Structure of 110-38-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 110-38-3 ]

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Alternatived Products of [ 110-38-3 ]

Product Details of [ 110-38-3 ]

CAS No. :110-38-3 MDL No. :MFCD00009581
Formula : C12H24O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RGXWDWUGBIJHDO-UHFFFAOYSA-N
M.W : 200.32 Pubchem ID :8048
Synonyms :
Decanoic Acid Ethyl Ester

Calculated chemistry of [ 110-38-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 10
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.08
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 4.63
Log Po/w (WLOGP) : 3.69
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 3.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.0918 mg/ml ; 0.000458 mol/l
Class : Soluble
Log S (Ali) : -4.91
Solubility : 0.00248 mg/ml ; 0.0000124 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0204 mg/ml ; 0.000102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.14

Safety of [ 110-38-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 110-38-3 ]

* 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 [ 110-38-3 ]
  • Downstream synthetic route of [ 110-38-3 ]

[ 110-38-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-38-3 ]
  • [ 56-81-5 ]
  • [ 621-71-6 ]
  • [ 2277-23-8 ]
  • [ 3376-48-5 ]
  • [ 17863-69-3 ]
  • [ 17598-93-5 ]
Reference: [1] JAOCS, Journal of the American Oil Chemists' Society, 1996, vol. 73, # 11, p. 1489 - 1495
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