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[ CAS No. 22990-77-8 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 22990-77-8
Chemical Structure| 22990-77-8
Structure of 22990-77-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22990-77-8 ]

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Product Details of [ 22990-77-8 ]

CAS No. :22990-77-8 MDL No. :MFCD00129011
Formula : C6H14N2 Boiling Point : -
Linear Structure Formula :C5H10NCH2NH2 InChI Key :RHPBLLCTOLJFPH-UHFFFAOYSA-N
M.W : 114.19 Pubchem ID :90865
Synonyms :

Calculated chemistry of [ 22990-77-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.27
TPSA : 38.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : -0.23
Log Po/w (WLOGP) : -0.29
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.34
Solubility : 52.5 mg/ml ; 0.46 mol/l
Class : Very soluble
Log S (Ali) : -0.11
Solubility : 88.3 mg/ml ; 0.773 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.08
Solubility : 9.54 mg/ml ; 0.0836 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 22990-77-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 22990-77-8 ]

* 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 [ 22990-77-8 ]

[ 22990-77-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 22990-77-8 ]
  • [ 4761-00-6 ]
  • [ 4637-24-5 ]
  • [ 1202694-28-7 ]
YieldReaction ConditionsOperation in experiment
General procedure: Different benzylbromides (15.0 mmol) and piperidoimidazole(1.86 g, 15.0 mmol) were refluxed in toluene (15.0 mL)for 4 h. The volume of the solution was reduced to 5.0 mL, anddiethyl ether was added to the remaining solution, which wasvigorously stirred and then decantated. The solid residue waswashed with diethyl ether (3 20.0 mL) to obtain an orange solid,which was recrystallized from methanol/diethyl ether (3 mL/20.0 mL).
  • 2
  • [ 22990-77-8 ]
  • [ 4761-00-6 ]
  • C22H29Br2N3Pd [ No CAS ]
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