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[ CAS No. 600-14-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 600-14-6
Chemical Structure| 600-14-6
Structure of 600-14-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 600-14-6 ]

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Product Details of [ 600-14-6 ]

CAS No. :600-14-6 MDL No. :MFCD00009313
Formula : C5H8O2 Boiling Point : No data available
Linear Structure Formula :C2H5C(O)C(O)CH3 InChI Key :TZMFJUDUGYTVRY-UHFFFAOYSA-N
M.W : 100.12 Pubchem ID :11747
Synonyms :
Chemical Name :Pentane-2,3-dione

Calculated chemistry of [ 600-14-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 26.55
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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.06
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 0.68
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.37
Solubility : 43.1 mg/ml ; 0.43 mol/l
Class : Very soluble
Log S (Ali) : -0.33
Solubility : 46.8 mg/ml ; 0.467 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.88
Solubility : 13.3 mg/ml ; 0.132 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 600-14-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P305+P351+P338 UN#:1224
Hazard Statements:H225-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 600-14-6 ]

* 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 [ 600-14-6 ]

[ 600-14-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 87-99-0 ]
  • [ 110-00-9 ]
  • [ 600-14-6 ]
  • [ 75-07-0 ]
  • [ 141-46-8 ]
  • [ 5077-67-8 ]
  • [ 116-09-6 ]
  • 2
  • [ 600-14-6 ]
  • [ 98-02-2 ]
  • [ 4437-20-1 ]
  • 3-<(2-furylmethyl)dithio>-2-pentanone [ No CAS ]
  • 2-<(2-furylmethyl)dithio>-3-pentanone [ No CAS ]
  • bis(2-furylmethyl) trisulfide [ No CAS ]
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