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[ CAS No. 3544-25-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 3544-25-0
Chemical Structure| 3544-25-0
Structure of 3544-25-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3544-25-0 ]

CAS No. :3544-25-0 MDL No. :MFCD00007912
Formula : C8H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 132.16 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 3544-25-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.37
TPSA : 49.81 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.25 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (Ali) : -1.8
Solubility : 2.09 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.424 mg/ml ; 0.00321 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 3544-25-0 ]

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

Application In Synthesis of [ 3544-25-0 ]

* 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 [ 3544-25-0 ]

[ 3544-25-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 3544-25-0 ]
  • [ 422-64-0 ]
  • [ 117897-73-1 ]
  • 2
  • [ 3544-25-0 ]
  • [ 464213-93-2 ]
  • [ 37091-73-9 ]
  • N-[5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoyl)-4-cyanomethylaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In hexane; dichloromethane; Example 149 N-[5-(5,6-Dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoyl]-4-cyanomethylaniline 4-Cyanomethylaniline (0.212 g, 1.604 mmol), triethylamine (0.162 g, 1.604 mmol) and <strong>[37091-73-9]2-chloro-1,3-dimethylimidazolinium chloride</strong> (0.271 g, 1.604 mmol) were added to a methylene chloride solution (50 ml) of 5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoic acid (0.200 g, 0.535 mmol) and the resulting solution was stirred at room temperature for 12 hours. The reaction solution was poured into ice water and then extracted with methylene chloride. The extract was washed with water and then dried, and the solvent was removed by distillation. The obtained residue was purified by preparative thin-layer chromatography (hexane: ethyl acetate = 1:1) and then recrystallized from a mixed solvent of ether and hexane (3:1) to obtain the titled compound (0.110 g, 0.225 mmol, 42percent).
  • 3
  • [ 3544-25-0 ]
  • [ 17823-69-7 ]
  • [ 1456732-56-1 ]
YieldReaction ConditionsOperation in experiment
Dissolved 0.500 g <strong>[17823-69-7]2-cyano-3,3-bis(methylthio)acrylamide</strong> in 15 mL EtOH and added 4-Aminobenzyl cyanide (1.0 eq.) . Stirred reaction at 75 C until starting amide was absent by HPLC. Once complete (18 hrs), reaction was brought to room temperature and filtered to obtain a light yellow powder as product. Product was allowed to dry under vacuum for 1 hr. Product was then suspended in 10 mL EtOH and hydrazine hydrate (1 eq.) was added dropwise. Reaction was heated at 75 C until intermediate was absent (HPLC). Once intermediate was absent (18 hrs), reaction was brought to room temperature and filtered to obtain 5-amino-3-((4-(cyanomethyl)phenyl)amino)-lH-pyrazole-4-carboxamide as a yellow powder. Product was allowed to dry under vacuum for 1 hr. 5-amino-3-((4-(cyanomethyl)phenyl)amino)-lH-pyrazole-4-carboxamide
  • 4
  • [ 3544-25-0 ]
  • [ 33225-72-8 ]
  • C14H10N4O3*C8H8O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
93.6% Compound 3 (16.8 g, 0.1 mol) was dissolved in acetonitrile (100 mL).Add 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (24.9 g, 0.13 mol),Stir at room temperature for 2 hours.Compound 2 (17.18 g, 0.13 mol) was added,The temperature was raised to 90 ° C and kept for 6 hours.After completion of the reaction, the acetonitrile was evaporated to give an oily substance, and purified water (80 ml) was added thereto, and the mixture was stirred, and filtered, and rinsed with water.Compound 4 and dried to give 26.42g, 93.6percent yield
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