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[ CAS No. 5981-09-9 ] {[proInfo.proName]}

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Chemical Structure| 5981-09-9
Chemical Structure| 5981-09-9
Structure of 5981-09-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5981-09-9 ]

CAS No. :5981-09-9 MDL No. :MFCD00778301
Formula : C18H18N4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SNLFYGIUTYKKOE-UHFFFAOYSA-N
M.W : 290.36 Pubchem ID :80083
Synonyms :

Calculated chemistry of [ 5981-09-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 3.0
Molar Refractivity : 94.34
TPSA : 81.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 3.93
Log Po/w (MLOGP) : 3.04
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0282 mg/ml ; 0.000097 mol/l
Class : Moderately soluble
Log S (Ali) : -4.5
Solubility : 0.00926 mg/ml ; 0.0000319 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.68
Solubility : 0.000601 mg/ml ; 0.00000207 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.1

Safety of [ 5981-09-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5981-09-9 ]

* 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 [ 5981-09-9 ]

[ 5981-09-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5981-09-9 ]
  • [ 37091-73-9 ]
  • N1-(1,3-dimethylimidazolidin-2-ylidene)-N4,N4-bis(4-((1,3-dimethylimidazolidin-2-ylidene)amino)phenyl)benzene-1,4-diamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With triethylamine; In acetonitrile; at 20℃; for 24h;Inert atmosphere; 2.00 g (1 .9 mmol) 2-chloi -l ,3-dimethyl-4J5-dihydro-lH-imidazol-3-ium chloride (II) in 20 mL acetonitrile were added, to a suspension of 1.00 g (3.4 mmol) Nl ,Nl-bis(4- aminophenyl)benzene-l ,4-diamine in 30 mL acetonitrile and 3.8 mL tri ethyl amine under argon atmosphere. The mixture was stirred for 24 hours at room temperature. After distillation of the solvent, the residue was suspended in 2 M sodium hydroxide solution and stirred for 5 minutes at 45 °C. 1.4 g (2.42 mmol; 71 percent) rose solid were obtained after filtration, washing with water and acetone and drying in vacuo. The product was purified by gradient sublimation for analytical characterisation. Melting point: 226 °C
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