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[ CAS No. 115584-22-0 ] {[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| 115584-22-0
Chemical Structure| 115584-22-0
Structure of 115584-22-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 115584-22-0 ]

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Alternatived Products of [ 115584-22-0 ]

Product Details of [ 115584-22-0 ]

CAS No. :115584-22-0 MDL No. :N/A
Formula : C22H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :BTMURUWJOOMXOG-UHFFFAOYSA-N
M.W : 304.34 Pubchem ID :13862107
Synonyms :

Calculated chemistry of [ 115584-22-0 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 96.32
TPSA : 47.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.99
Log Po/w (XLOGP3) : 5.49
Log Po/w (WLOGP) : 5.4
Log Po/w (MLOGP) : 3.78
Log Po/w (SILICOS-IT) : 5.6
Consensus Log Po/w : 4.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.74
Solubility : 0.000559 mg/ml ; 0.00000184 mol/l
Class : Moderately soluble
Log S (Ali) : -6.25
Solubility : 0.000172 mg/ml ; 0.000000566 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.43
Solubility : 0.00000114 mg/ml ; 0.0000000038 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 115584-22-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 115584-22-0 ]

* 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.

  • Downstream synthetic route of [ 115584-22-0 ]

[ 115584-22-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 18531-98-1 ]
  • [ 115584-22-0 ]
YieldReaction ConditionsOperation in experiment
Diazotization.Umsetzen mit Kaliumkupfercyanuer;
  • 2
  • [ 115584-22-0 ]
  • [ 123524-53-8 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide at 160 - 190℃; im Einschlussrohr;
With potassium hydroxide; ethylene glycol
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