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[ CAS No. 1141-38-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1141-38-4
Chemical Structure| 1141-38-4
Chemical Structure| 1141-38-4
Structure of 1141-38-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1141-38-4 ]

CAS No. :1141-38-4 MDL No. :MFCD00004105
Formula : C12H8O4 Boiling Point : -
Linear Structure Formula :(HCOO)CCHCHCCCHCHC(COOH)CHCH InChI Key :RXOHFPCZGPKIRD-UHFFFAOYSA-N
M.W : 216.19 Pubchem ID :14357
Synonyms :

Calculated chemistry of [ 1141-38-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.87
TPSA : 74.6 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) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.79
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.113 mg/ml ; 0.000523 mol/l
Class : Soluble
Log S (Ali) : -4.03
Solubility : 0.02 mg/ml ; 0.0000925 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.321 mg/ml ; 0.00149 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1141-38-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1141-38-4 ]

* 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 [ 1141-38-4 ]
  • Downstream synthetic route of [ 1141-38-4 ]

[ 1141-38-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 67-56-1 ]
  • [ 1141-38-4 ]
  • [ 840-65-3 ]
YieldReaction ConditionsOperation in experiment
89% for 24 h; Reflux In a round bottom flask was added 2,6-naphthalenedicarboxylic acid 20g, was dissolved in 150mL of methanol and 15mL of concentrated sulfuric acid added, refluxed for 24 hours.Poured into 500mL of water, two hours the precipitate was filtered, washed with water, dried to give dimethyl 2,6-naphthalene dicarboxylate 20g, yield 89percent.
Reference: [1] Patent: CN103864711, 2016, B, . Location in patent: Paragraph 0102; 0103; 0104
[2] RSC Advances, 2014, vol. 4, # 35, p. 18100 - 18107
  • 2
  • [ 1141-38-4 ]
  • [ 840-65-3 ]
Reference: [1] Journal of the American Chemical Society, 1990, vol. 112, # 20, p. 7337 - 7346
  • 3
  • [ 186581-53-3 ]
  • [ 1141-38-4 ]
  • [ 840-65-3 ]
Reference: [1] Journal of the Chemical Society, 1932, p. 1784,1791
  • 4
  • [ 67-56-1 ]
  • [ 1141-38-4 ]
  • [ 840-65-3 ]
Reference: [1] Patent: US2005/261512, 2005, A1, . Location in patent: Page/Page column 8-9
  • 5
  • [ 64-17-5 ]
  • [ 1141-38-4 ]
  • [ 15442-73-6 ]
Reference: [1] Organic and Biomolecular Chemistry, 2009, vol. 7, # 12, p. 2540 - 2547
  • 6
  • [ 201230-82-2 ]
  • [ 2065-70-5 ]
  • [ 1141-38-4 ]
  • [ 5042-97-7 ]
Reference: [1] Russian Journal of Applied Chemistry, 2005, vol. 78, # 11, p. 1844 - 1848
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