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[ CAS No. 24611-70-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 24611-70-9
Chemical Structure| 24611-70-9
Chemical Structure| 24611-70-9
Structure of 24611-70-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 24611-70-9 ]

CAS No. :24611-70-9 MDL No. :MFCD08669484
Formula : C7H4N4 Boiling Point : -
Linear Structure Formula :- InChI Key :OEBMOZBCDOBXAN-UHFFFAOYSA-N
M.W : 144.13 Pubchem ID :13739009
Synonyms :

Calculated chemistry of [ 24611-70-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.6
TPSA : 65.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.65
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.01 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 2.42 mg/ml ; 0.0168 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.361 mg/ml ; 0.00251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 24611-70-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 24611-70-9 ]

* 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 [ 24611-70-9 ]

[ 24611-70-9 ] Synthesis Path-Downstream   1~10

YieldReaction ConditionsOperation in experiment
65% General procedure: a. A mixture of 2-nitro-4-trifluoromethylaniline (12 g) and activated palladium on charcoal (0.6 g) in methanol was hydrogenated with one atmosphere of hydrogen under stirring at room temperature for one hour. The reaction mixture was filtered through a pad of diatomaceous earth and the filtrate concentrated under reduced pressure to give a residue. This residue was then dissolved in acetic acid (100 mL) and water (15 mL) and cooled to 0 C. prior to adding hydrochloric acid (4 mL) and a solution of sodium nitrite (4.4 g) in water (10 mL). The mixture was stirred at room temperature for two hours and then diluted with water. The resulting solid was filtered, washed with water and dried to obtain an off-white solid (8.0 g, 73%).
  • 7
  • [ 23814-12-2 ]
  • [ 5329-14-6 ]
  • [ 24611-70-9 ]
YieldReaction ConditionsOperation in experiment
With urea; 1H-Benzotriazole-5-carbonitrile 1H-Benzotriazole-5-carboxylic acid (1.0 g, 6.13 mmol), urea (0.552 g, 9.2 mmol) and sulfamic acid (1.19 g, 12.3 mmol) were heated to 240 C. for 1 h. The solid was triturated with water and the solid refluxed with CH2Cl2 for 1 h and the remaining solid removed by filtration. The solvent was removed to give 1H-benzotriazole-5-carbonitrile 100 mg (14%) as a white solid. 1H-NMR (CD3OD) delta: 7.77 (dd, J=1.2, 8.5 Hz, 1H), 8.02 (dd, J=1.2 Hz, 8.5 Hz, 1H), 8.48 (s, 1H); MS m/e 144 (MH+).
  • 8
  • [ 17626-40-3 ]
  • [ 24611-70-9 ]
YieldReaction ConditionsOperation in experiment
With sodium nitrite; In water; acetic acid; at 0 - 20℃; 1H-Benzotriazole-5-carbonitrile 10 mmol of 3,4-Diamino-benzonitrile were suspended in water/acetic acid (4:1) and cooled to 0 C. 1.05 eq of NaNO2 were dissolved in water and added inert 30 min. The reaction was stirred at room temperature overnight. The precipitate was filtered off, washed with ether and dried under vacuum. The intermediate was not further characterized.
  • 9
  • [ 603-76-9 ]
  • [ 24611-70-9 ]
  • 1-(3-iodo-1-methyl-1H-indol-2-yl)-1H-benzo[d][1,2,3]triazole-5-carbonitrile [ No CAS ]
  • C16H10IN5 [ No CAS ]
  • 10
  • [ 2446-51-7 ]
  • [ 24611-70-9 ]
  • C15H11N5O2 [ No CAS ]
  • C15H11N5O2 [ No CAS ]
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[ 24611-70-9 ]

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