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[ CAS No. 65277-42-1 ] {[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| 65277-42-1
Chemical Structure| 65277-42-1
Structure of 65277-42-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 65277-42-1 ]

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Product Details of [ 65277-42-1 ]

CAS No. :65277-42-1 MDL No. :MFCD00058579
Formula : C26H28Cl2N4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 531.43 Pubchem ID :-
Synonyms :
Ketoconazol;R 41400;Ketoconazole, Nizoral, Kuric, Fungoral, Ketoderm, Xolegel, Extina

Calculated chemistry of [ 65277-42-1 ]

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.38
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 144.44
TPSA : 69.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.77
Log Po/w (XLOGP3) : 4.34
Log Po/w (WLOGP) : 3.34
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 3.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.69
Solubility : 0.00108 mg/ml ; 0.00000204 mol/l
Class : Moderately soluble
Log S (Ali) : -5.51
Solubility : 0.00166 mg/ml ; 0.00000313 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.2
Solubility : 0.0000337 mg/ml ; 0.0000000634 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.45

Safety of [ 65277-42-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P260-P264-P270-P273-P280-P301+P310+P330-P308+P313-P391-P405-P501 UN#:2811
Hazard Statements:H301-H360-H373-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 65277-42-1 ]

* 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 [ 65277-42-1 ]
  • Downstream synthetic route of [ 65277-42-1 ]

[ 65277-42-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 65277-42-1 ]
  • [ 38304-91-5 ]
Reference: [1] Patent: EP2510930, 2012, A1,
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