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[ CAS No. 103-23-1 ] {[proInfo.proName]}

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Chemical Structure| 103-23-1
Chemical Structure| 103-23-1
Structure of 103-23-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 103-23-1 ]

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Product Details of [ 103-23-1 ]

CAS No. :103-23-1 MDL No. :MFCD00009496
Formula : C22H42O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SAOKZLXYCUGLFA-UHFFFAOYSA-N
M.W : 370.57 Pubchem ID :7641
Synonyms :

Calculated chemistry of [ 103-23-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 19
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 110.44
TPSA : 52.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.46
Log Po/w (XLOGP3) : 6.84
Log Po/w (WLOGP) : 6.07
Log Po/w (MLOGP) : 4.55
Log Po/w (SILICOS-IT) : 6.86
Consensus Log Po/w : 5.95

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.19
Solubility : 0.00238 mg/ml ; 0.00000642 mol/l
Class : Moderately soluble
Log S (Ali) : -7.75
Solubility : 0.00000653 mg/ml ; 0.0000000176 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.52
Solubility : 0.000113 mg/ml ; 0.000000304 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.0

Safety of [ 103-23-1 ]

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

Application In Synthesis of [ 103-23-1 ]

* 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 [ 103-23-1 ]

[ 103-23-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 124-04-9 ]
  • [ 104-76-7 ]
  • [ 103-23-1 ]
YieldReaction ConditionsOperation in experiment
66% With Candida antarctica lipase B In cyclohexane at 45℃; for 24 h; General procedure: A (nano)biocatalyst (10–200 mg/l mmol of dicarboxylic acid) wasintroduced into a 10 mL round-bottom flask. Next, decane (20 wt. percent peracid, internal standard), solvent (0–2 mL/L mmol of acid), dicarboxylicacid (1.0 mmol) and alcohol (2.0–32.8 mmol) were successively added.The reaction mixture was then inserted into the thermostatic shaker(250 rpm) at 25–45 °C and the reaction was carried out for 2–24 h.During the reaction, 10 μl of the samples (diluted with acetonitrile)were periodically collected to monitor the reaction progress by GC-FID.After the completion of the reaction, the (nano)biocatalyst was filteredand washed with 20 mL of cyclohexane. The filtrate was concentratedusing a rotary evaporator (7 mbar, 110 °C, 6 h for di-n-butyl esters and5 mbar, 135 °C, 8 h for 2-ethylhexanol esters) to remove cyclohexaneand alcohols. The esters were purified by column chromatographyusing Al2O3 as the stationary phase and CH2Cl2 as the eluent. NMRspectra are available in Supplementary Information (Figs S9-S24).
Reference: [1] RSC Advances, 2018, vol. 8, # 66, p. 37835 - 37840
[2] Asian Journal of Chemistry, 2014, vol. 26, # 17, p. 5769 - 5772
[3] Applied Catalysis A: General, 2019, p. 41 - 47
[4] Kobunshi Kagaku, 1945, vol. 2, p. 287,296[5] Chem.Abstr., 1950, p. 5144
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