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[ CAS No. 596-27-0 ] {[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| 596-27-0
Chemical Structure| 596-27-0
Structure of 596-27-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 596-27-0 ]

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Alternatived Products of [ 596-27-0 ]

Product Details of [ 596-27-0 ]

CAS No. :596-27-0 MDL No. :MFCD00005912
Formula : C22H18O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CPBJMKMKNCRKQB-UHFFFAOYSA-N
M.W : 346.38 Pubchem ID :68995
Synonyms :

Calculated chemistry of [ 596-27-0 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 98.6
TPSA : 66.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 4.07
Log Po/w (MLOGP) : 3.49
Log Po/w (SILICOS-IT) : 4.87
Consensus Log Po/w : 3.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.35
Solubility : 0.0156 mg/ml ; 0.0000451 mol/l
Class : Moderately soluble
Log S (Ali) : -4.21
Solubility : 0.0213 mg/ml ; 0.0000614 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.19
Solubility : 0.0000225 mg/ml ; 0.0000000649 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.74

Safety of [ 596-27-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338 UN#:2811
Hazard Statements:H302-H312-H315-H319-H332-H335-H350 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 596-27-0 ]

* 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 [ 596-27-0 ]
  • Downstream synthetic route of [ 596-27-0 ]

[ 596-27-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 85-44-9 ]
  • [ 95-48-7 ]
  • [ 108-95-2 ]
  • [ 77-09-8 ]
  • [ 854-76-2 ]
  • [ 596-27-0 ]
Reference: [1] Russian Journal of Applied Chemistry, 2015, vol. 88, # 4, p. 711 - 718[2] Zh. Prikl. Khim. (S.-Peterburg, Russ. Fed.), 2015, vol. 88, # 4, p. 665 - 672,8
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