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[ CAS No. 815-57-6 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 815-57-6
Chemical Structure| 815-57-6
Structure of 815-57-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 815-57-6 ]

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Product Details of [ 815-57-6 ]

CAS No. :815-57-6 MDL No. :MFCD00008762
Formula : C6H10O2 Boiling Point : -
Linear Structure Formula :CH3CH(C(O)CH3)2 InChI Key :GSOHKPVFCOWKPU-UHFFFAOYSA-N
M.W : 114.14 Pubchem ID :69949
Synonyms :

Calculated chemistry of [ 815-57-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.36
TPSA : 34.14 ?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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.65
Solubility : 25.6 mg/ml ; 0.225 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 25.4 mg/ml ; 0.223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.93
Solubility : 13.4 mg/ml ; 0.117 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 815-57-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 815-57-6 ]

* 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.

  • Downstream synthetic route of [ 815-57-6 ]

[ 815-57-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 628-97-7 ]
  • [ 815-57-6 ]
  • 3-Methyl-henicosane-2,4,6-trione [ No CAS ]
  • 2
  • [ 78364-55-3 ]
  • [ 815-57-6 ]
  • [ 78364-35-9 ]
  • 3
  • [ 815-57-6 ]
  • [ 50405-45-3 ]
  • 4
  • [ 6971-45-5 ]
  • [ 815-57-6 ]
  • 1-(2-methoxyphenyl)-3,4,5-trimethyl-1H-pyrazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
200 mg In ethanol; for 3h;Reflux; 200 mg of <strong>[6971-45-5]2-methoxyphenylhydrazine hydrochloride</strong> was dissolved in 4 ml of ethanol and 134 mul of 3-methyl-2,4-pentanedione was added, followed by heating to reflux for 3 hours. To the reaction mixture was added 50 ml of water, followed by neutralizing with a saturated aqueous sodium carbonate solution and extracting with 60 ml of ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and subsequently the solvent was distilled off under reduced pressure to afford 209.8 mg of the title compound. 1H-NMR (CDCl3); delta (ppm) 1.98 (3H, s), 2.02 (3H, s), 2.24 (3H, s), 3.80 (3H, s), 6.99-7.04 (2H, m), 7.29-7.31 (1H, m), 7.34-7.39 (1H, m). MS (FAB); m/z 217 (M+H)+
209.8 mg In ethanol; for 3h;Reflux; [0212] 200 mg of <strong>[6971-45-5]2-methoxyphenylhydrazine hydrochloride</strong> was dissolved in 4 ml of ethanol and 134 mul of 3-methyl-2,4-pentanedione was added, followed by heating to reflux for 3 hours. To the reaction mixture was added 50 ml of water, followed by neutralizing with a saturated aqueous sodium carbonate solution and extracting with 60 ml of ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and subsequently the solvent was distilled off under reduced pressure to afford 209.8 mg of the title compound. [0213] 1H-NMR (CDCl3); delta (ppm) 1.98 (3H, s), 2.02 (3H, s), 2.24 (3H, s), 3.80 (3H, s), 6.99-7.04 (2H, m), 7.29-7.31 (1H, m), 7.34-7.39 (1H, m). [0214] MS (FAB); m/z 217 (M+H)+
  • 5
  • [ 603-76-9 ]
  • [ 815-57-6 ]
  • [ 19012-02-3 ]
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