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[ CAS No. 1852-04-6 ] {[proInfo.proName]}

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Chemical Structure| 1852-04-6
Chemical Structure| 1852-04-6
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Product Citations

Product Citations

Jeremy Demarteau ; Benjamin Cousineau ; Zilong Wang , et al. DOI:

Abstract: While bio-based feedstocks can replace petrochemicals to improve the sustainability of plastics production, it remains a challenge to realize bio-advantaged performance in the usephase along with recycling circularity at end of life. Here, we show that by incorporating the polyketide triacetic acid lactone (TAL) in polydiketoenamines (PDK), we increase the working temperature of these circular plastics, opening the door wider to applications where circularity is urgently needed. By varying the structure of TAL-derived monomers, we observed unexpected odd–even effects, where the number of carbons in the monomer affected both polymer properties and recycling efficiency. We engineered a process for producing bioTAL in Escherichia coli that expresses a non-native polyketoacyl-CoA thiolase, BktB, which enabled bioTAL production from glucose under fed-batch fermentation. We also quantified cost and life cycle greenhouse-gas emissions of bioTAL production, differentiating scenarios by production volume to identify risks and opportunities in biorenewable circularity.

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Product Details of [ 1852-04-6 ]

CAS No. :1852-04-6 MDL No. :MFCD00004444
Formula : C11H20O4 Boiling Point : No data available
Linear Structure Formula :HOOC(CH2)9COOH InChI Key :LWBHHRRTOZQPDM-UHFFFAOYSA-N
M.W : 216.27 Pubchem ID :15816
Synonyms :
Chemical Name :1,9-Nonanedicarboxylicacid

Calculated chemistry of [ 1852-04-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.53
TPSA : 74.6 ?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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.4 mg/ml ; 0.00645 mol/l
Class : Soluble
Log S (Ali) : -3.87
Solubility : 0.0293 mg/ml ; 0.000136 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.14 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.77

Safety of [ 1852-04-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1852-04-6 ]

* 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 [ 1852-04-6 ]
  • Downstream synthetic route of [ 1852-04-6 ]

[ 1852-04-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1852-04-6 ]
  • [ 821-99-8 ]
Reference： [1] Pharmaceutical Chemistry Journal, 1972, vol. 6, # 5, p. 283 - 286[2] Khimiko-Farmatsevticheskii Zhurnal, 1972, vol. 6, # 5, p. 11 - 14
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