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[ CAS No. 1731-79-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1731-79-9
Chemical Structure| 1731-79-9
Structure of 1731-79-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1731-79-9 ]

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Product Details of [ 1731-79-9 ]

CAS No. :1731-79-9 MDL No. :MFCD00043632
Formula : C14H26O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IZMOTZDBVPMOFE-UHFFFAOYSA-N
M.W : 258.35 Pubchem ID :74415
Synonyms :
Chemical Name :Dimethyl dodecanedioate

Calculated chemistry of [ 1731-79-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 13
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.98
TPSA : 52.6 ?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) : -4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.77
Log Po/w (XLOGP3) : 4.09
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 3.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.179 mg/ml ; 0.000691 mol/l
Class : Soluble
Log S (Ali) : -4.9
Solubility : 0.00325 mg/ml ; 0.0000126 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0212 mg/ml ; 0.0000822 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.2

Safety of [ 1731-79-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1731-79-9 ]

* 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 [ 1731-79-9 ]

[ 1731-79-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 20291-40-1 ]
  • [ 120167-80-8 ]
  • [ 1731-79-9 ]
  • [ 120167-89-7 ]
  • [ 120167-84-2 ]
  • 2
  • [ 20291-40-1 ]
  • [ 120167-80-8 ]
  • [ 1731-79-9 ]
  • [ 120181-43-3 ]
  • [ 120167-85-3 ]
  • 3
  • [ 20291-40-1 ]
  • [ 1731-79-9 ]
  • [ 120181-43-3 ]
  • [ 120167-85-3 ]
  • 4
  • [ 1731-79-9 ]
  • [ 2896-67-5 ]
  • [ 30151-75-8 ]
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