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[ CAS No. 315183-21-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

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| 315183-21-2
Chemical Structure| 315183-21-2
Structure of 315183-21-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 315183-21-2 ]

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Alternatived Products of [ 315183-21-2 ]

Product Details of [ 315183-21-2 ]

CAS No. :315183-21-2 MDL No. :
Formula : C23H28N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YQNRVGJCPCNMKT-LFVJCYFKSA-N
M.W : 392.49 Pubchem ID :135421197
Synonyms :

Calculated chemistry of [ 315183-21-2 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.3
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 123.87
TPSA : 68.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.61
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 3.62
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0358 mg/ml ; 0.0000913 mol/l
Class : Moderately soluble
Log S (Ali) : -4.37
Solubility : 0.0169 mg/ml ; 0.0000431 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.8
Solubility : 0.000616 mg/ml ; 0.00000157 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.38

Safety of [ 315183-21-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 315183-21-2 ]

* 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 [ 315183-21-2 ]
  • Downstream synthetic route of [ 315183-21-2 ]

[ 315183-21-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 24019-66-7 ]
  • [ 24632-70-0 ]
  • [ 315183-21-2 ]
Reference: [1] Patent: WO2008/134474, 2008, A2, . Location in patent: Page/Page column 68
[2] Patent: WO2010/91382, 2010, A1, . Location in patent: Page/Page column 31
[3] ACS Combinatorial Science, 2012, vol. 14, # 1, p. 44 - 50
[4] Journal of Medicinal Chemistry, 2015, vol. 58, # 9, p. 4046 - 4065
  • 2
  • [ 90-02-8 ]
  • [ 315183-21-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 9, p. 4046 - 4065
  • 3
  • [ 28752-82-1 ]
  • [ 315183-21-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 9, p. 4046 - 4065
  • 4
  • [ 23173-76-4 ]
  • [ 315183-21-2 ]
Reference: [1] Patent: WO2008/134474, 2008, A2,
  • 5
  • [ 100-44-7 ]
  • [ 315183-21-2 ]
Reference: [1] Patent: WO2008/134474, 2008, A2,
  • 6
  • [ 40004-08-8 ]
  • [ 315183-21-2 ]
Reference: [1] Patent: WO2008/134474, 2008, A2,
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