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[ CAS No. 905854-02-6 ] {[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| 905854-02-6
Chemical Structure| 905854-02-6
Structure of 905854-02-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 905854-02-6 ]

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Alternatived Products of [ 905854-02-6 ]

Product Details of [ 905854-02-6 ]

CAS No. :905854-02-6 MDL No. :MFCD11977597
Formula : C23H19N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UCEQXRCJXIVODC-PMACEKPBSA-N
M.W : 369.42 Pubchem ID :11494412
Synonyms :
ARQ 197;(3R,4R)-ARQ 198;​ARQ 197

Calculated chemistry of [ 905854-02-6 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 111.59
TPSA : 66.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 3.21
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 4.07
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.29
Solubility : 0.019 mg/ml ; 0.0000515 mol/l
Class : Moderately soluble
Log S (Ali) : -3.94
Solubility : 0.042 mg/ml ; 0.000114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.12
Solubility : 0.0000283 mg/ml ; 0.0000000767 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.56

Safety of [ 905854-02-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P260-P280-P308+P313 UN#:2811
Hazard Statements:H360-H373 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 905854-02-6 ]

* 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.

  • Upstream synthesis route of [ 905854-02-6 ]
  • Downstream synthetic route of [ 905854-02-6 ]

[ 905854-02-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 1313508-66-5 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2011/160242, 2011, A1, . Location in patent: Page/Page column 27-29
[2] Patent: US2013/281699, 2013, A1, . Location in patent: Paragraph 0132; 0133
  • 2
  • [ 5840-01-7 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2011/160242, 2011, A1,
[2] Patent: US2011/160242, 2011, A1,
[3] Patent: US2013/281699, 2013, A1,
  • 3
  • [ 345264-02-0 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2011/160242, 2011, A1,
[2] Patent: US2011/160242, 2011, A1,
[3] Patent: US2013/281699, 2013, A1,
  • 4
  • [ 345261-20-3 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2011/160242, 2011, A1,
[2] Patent: US2011/160242, 2011, A1,
[3] Patent: US2013/281699, 2013, A1,
  • 5
  • [ 635-46-1 ]
  • [ 905854-03-7 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2015/328208, 2015, A1,
[2] Patent: US2015/328208, 2015, A1,
[3] Patent: US2015/328208, 2015, A1,
[4] Patent: US2015/328208, 2015, A1,
  • 6
  • [ 152712-44-2 ]
  • [ 905854-03-7 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2015/328208, 2015, A1,
[2] Patent: US2015/328208, 2015, A1,
[3] Patent: US2015/328208, 2015, A1,
[4] Patent: US2015/328208, 2015, A1,
  • 7
  • [ 124730-53-6 ]
  • [ 905854-03-7 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2015/328208, 2015, A1,
[2] Patent: US2015/328208, 2015, A1,
[3] Patent: US2015/328208, 2015, A1,
[4] Patent: US2015/328208, 2015, A1,
  • 8
  • [ 124730-56-9 ]
  • [ 905854-03-7 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2015/328208, 2015, A1,
[2] Patent: US2015/328208, 2015, A1,
[3] Patent: US2015/328208, 2015, A1,
[4] Patent: US2015/328208, 2015, A1,
  • 9
  • [ 5840-01-7 ]
  • [ 905854-03-7 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2015/328208, 2015, A1,
[2] Patent: US2015/328208, 2015, A1,
[3] Patent: US2015/328208, 2015, A1,
[4] Patent: US2015/328208, 2015, A1,
  • 10
  • [ 345264-02-0 ]
  • [ 905854-03-7 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2015/328208, 2015, A1,
[2] Patent: US2015/328208, 2015, A1,
[3] Patent: US2015/328208, 2015, A1,
[4] Patent: US2015/328208, 2015, A1,
  • 11
  • [ 345261-20-3 ]
  • [ 905854-03-7 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2015/328208, 2015, A1,
[2] Patent: US2015/328208, 2015, A1,
[3] Patent: US2015/328208, 2015, A1,
[4] Patent: US2015/328208, 2015, A1,
  • 12
  • [ 905854-03-7 ]
  • [ 905854-02-6 ]
Reference: [1] Patent: US2011/160242, 2011, A1,
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