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[ CAS No. 502-44-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 502-44-3
Chemical Structure| 502-44-3
Structure of 502-44-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 502-44-3 ]

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Product Details of [ 502-44-3 ]

CAS No. :502-44-3 MDL No. :MFCD00003267
Formula : C6H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PAPBSGBWRJIAAV-UHFFFAOYSA-N
M.W : 114.14 Pubchem ID :10401
Synonyms :

Calculated chemistry of [ 502-44-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.13
TPSA : 26.3 ?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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.55
Solubility : 31.9 mg/ml ; 0.279 mol/l
Class : Very soluble
Log S (Ali) : -0.11
Solubility : 87.8 mg/ml ; 0.769 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.12
Solubility : 8.68 mg/ml ; 0.076 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 502-44-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 502-44-3 ]

* 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.

  • Downstream synthetic route of [ 502-44-3 ]

[ 502-44-3 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 502-44-3 ]
  • [ 4224-62-8 ]
  • 2
  • [ 20291-40-1 ]
  • [ 502-44-3 ]
  • 3
  • [ 6651-36-1 ]
  • [ 502-44-3 ]
  • [ 694-82-6 ]
  • [ 108-94-1 ]
  • 4
  • [ 502-44-3 ]
  • [ 149-32-6 ]
  • polymer, 4-arm star-shaped, Mw = 6665; monomer(s): DL-threitol; ε-caprolactone [ No CAS ]
  • 5
  • [ 502-44-3 ]
  • [ 149-32-6 ]
  • polymer, 4-arm star-shaped, Mw = 8450; monomer(s): DL-threitol; ε-caprolactone [ No CAS ]
  • 6
  • [ 502-44-3 ]
  • [ 149-32-6 ]
  • polymer, 4-arm star-shaped, Mw = 10166; monomer(s): DL-threitol; ε-caprolactone [ No CAS ]
  • 8
  • [ 4224-62-8 ]
  • [ 502-44-3 ]
YieldReaction ConditionsOperation in experiment
95 parts by weight of the <strong>[4224-62-8]6-chlorocaproic acid</strong> were boiled with an aqueous solution of the equivalent amount of sodium hydroxide to obtain 69 parts by weight of epsilon-caprolactone. The 13C-NMR (100 MHz, internal standard CDCl3)of the synthesised epsilon-caprolactone was measured to obtain chemical shfts delta (ppm) as follows: epsilon-caprolactone: 13C-NMR (100 MHz, CDCl3) delta (ppm): 176.23, 69.30, 34.56, 29.35, 28.93, 22.98
  • 9
  • [ 502-44-3 ]
  • [ 4102-60-7 ]
  • (15Z,18Z)-6-[(9Z,12Z)-octadeca-9,12-dien-1-yl]tetracosa-15,18-diene-1,6-diol [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% Reaction 1 HGT5000 [0151] The intermediate compound (15Z, 18Z)-6-[ (9Z, 12Z)-octadeca-9, 12-dien-l- yl]tetracosa-15, 18-diene-l, 6-diol identified as compound (2) in Reaction 1 above was prepared as follows. To a lOOmL round bottom flask was added lOg (30mmol) of compound (1) (<strong>[4102-60-7]linoleyl bromide</strong>) and dry THF (20mL) under nitrogen. Magnesium powder (1.1 lg, 45mmol) was added to the stirred reaction solution followed by 2 drops of dibromoethane at room temperature. The reaction mixture was stirred at 50 C for 1 hour, and then diluted with dry THF (40mL). The reaction mixture was stirred another 15 minutes at room temperature. [0152] In a separate 250mL 3-neck flask was taken epsilon-caprolactone (1.44mL, 13.5mmol) in dry THF (20mL) under nitrogen. To the stirred solution was added the Grignard reagent through a cannula at 0 C. The resulting mixture was heated at 85 C for 3 hours. After cooling to room temperature, the reaction mixture was then quenched with NH4CI solution and extracted with dichloromethane (3 x lOOmL). The combined extracts were washed with brine (50mL), dried ( a2S04) and concentrated. The residue was purified twice by silica gel column chromatography (gradient elution from hexane to 3 :2 hexane/EA) to afford compound (2) as an oil. Yield: 5.46g (65%). XH NMR (301 MHz, CDC13) delta: 5.25 - 5.45 (m, 8H), 3.65 (m, 2H), 2.77 (t, J= 6.2 Hz, 4H), 1.95 - 2.1 (m, 8H), 1.2 - 1.70 (m, 50H), 0.88 (t, J= 6.9 Hz, 6H).
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