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[ CAS No. 716320-92-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 716320-92-2
Chemical Structure| 716320-92-2
Chemical Structure| 716320-92-2
Structure of 716320-92-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 716320-92-2 ]

CAS No. :716320-92-2 MDL No. :MFCD00795591
Formula : C6H3Br2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :DULRVLLMOREPRG-UHFFFAOYSA-N
M.W :276.92 Pubchem ID :6415885
Synonyms :

Calculated chemistry of [ 716320-92-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.29
TPSA : 41.57 Ų

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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0522 mg/ml ; 0.000188 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.278 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0159 mg/ml ; 0.0000574 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.92

Safety of [ 716320-92-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 716320-92-2 ]

* 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 [ 716320-92-2 ]

[ 716320-92-2 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 95-14-7 ]
  • [ 716320-92-2 ]
  • 2
  • [ 544-92-3 ]
  • [ 716320-92-2 ]
  • [ 355435-70-0 ]
  • 3
  • [ 49764-63-8 ]
  • [ 716320-92-2 ]
YieldReaction ConditionsOperation in experiment
With acetic acid; sodium nitrite; In water; at 0 - 20℃; for 2h; General procedure: A solution of 10 mmol of the appropriate benzene-1,2-diamine in3.5 mL of acetic acid (AcOH) and 1 mL of water was cooled to 0-5 C,followed by the addition of 15 mmol of sodium nitrite in 2 mL ofwater. The mixture was stirred for 2 h at room temperature. Afterthe completion of the reaction, a solventwas evaporated and the residuewasco-evaporatedwith toluene (3 × 20mL). The crude productwas partitioned between water (20 mL) and ethyl acetate (20 mL),the organic phase was washed with the saturated solution of sodiumhydrogen carbonate and dried overmagnesiumsulfate (MgSO4). Theproducts were purified by crystallization from nitromethane and/orby column chromatography on silica gel using a chloroform - methanol97:3-95:5 v/v mixture as eluent. Reaction products were analyzedby use of mass-spectrometry (Waters Q-TOF Premier MassSpectrometer) and NMR spectroscopy (Varian INOVA 500 Spectrometer,see Supp. Fig. 1). Purity of the products was assessed using internalstandard quantitative NMR method (qNMR) [49]. It shouldbe noted that the formal qNMR-derived purity determined for 4-BrBt, 4-ClBt, 5,6-Cl2Bt and 5,6-Br2Bt increased significantly upon additiona small amount of water to the DMSO solution, which increasedproton exchange rates. This observation indicates that thenuclear relaxation process accompanying protomeric equilibrium(generally N1-H and N3-H forms predominates) significantly contributeto the obtained NMR spectra, the best proof of which is thestrong broadening of the H-7 resonance line in 4-BrBt and 4-ClBt(Supp. Fig. 1A,B).
  • 4
  • [ 49633-28-5 ]
  • [ 716320-92-2 ]
  • 5
  • [ 88617-67-8 ]
  • [ 716320-92-2 ]
  • 6
  • [ 95-54-5 ]
  • [ 716320-92-2 ]
YieldReaction ConditionsOperation in experiment
83% With acetic acid; sodium nitrite; In water; at 4 - 20℃; for 16h;Reflux; Inert atmosphere; General procedure: A 250 mL four-necked flask equipped with a mechanical stirrer, thermometer, reflux condenser, nitrogen inlet and bubble counterEach o-diaminobenzene (0.031 mol) (Formula 1a) was added dropwise to glacial acetic acid (50 mL) under a nitrogen atmosphere.The resulting slurry was cooled to 4 [deg.] C in an ice-bath. Sodium nitrite in water (6 mL) (2.24 g,0.032 mol) in THF Was added dropwise over 40 minutes while maintaining the temperature of the reaction mixture below & lt; RTI ID = 0.0 & gt; 10 C. & lt; / RTI & gt; GeneratedThe slurry was allowed to warm to room temperature and analyzed using a KI / amylose test paper until analysis for free HNO2 was negative and starting material was not visible in thin layer chromatography (16 h)Under stirring. The resulting slurry was filtered; the solid residue washed with water (100 mL) and the resulting solid was further purified by recrystallization from ethanol (20 mL). The product was dried for 24 h at 50 C. and 5 mbar and obtained as off-white solid. Yield: 67%.
  • 8
  • [ 673-32-5 ]
  • [ 716320-92-2 ]
  • 5,6-dibromo-1-(1-phenylallyl)-1H-benzo[d][1,2,3]triazole [ No CAS ]
  • 9
  • [ 673-32-5 ]
  • [ 716320-92-2 ]
  • (R)-5,6-dibromo-1-(1-phenylallyl)-1H-benzo[d][1,2,3]triazole [ No CAS ]
  • 10
  • [ 40339-21-7 ]
  • [ 716320-92-2 ]
  • 5,6-dibromo-1-(5-phenylpent-1-en-3-yl)-1H-benzo[d][1,2,3]triazole [ No CAS ]
  • 11
  • [ 40339-21-7 ]
  • [ 716320-92-2 ]
  • (S)-5,6-dibromo-1-(5-phenylpent-1-en-3-yl)-1H-benzo[d][1,2,3]triazole [ No CAS ]
  • 5,6-dibromo-1-(5-phenylpent-1-en-3-yl)-1H-benzo[d][1,2,3]triazole [ No CAS ]
  • 12
  • [ 199277-23-1 ]
  • [ 716320-92-2 ]
  • 5,6-dibromo-1-(2-phenyl-1H-indol-3-yl)-1H-benzo[d][1,2,3]triazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% With chloro(1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene)gold(I); silver(I) triflimide; In 1,2-dichloro-ethane; at 80℃; for 48h;Inert atmosphere; General procedure: To a solution of IPrAuCl (6.2 mg, 0.01 mmol) and AgNTf2 (4 mg, 0.01 mmol) in 1,2-dichloroethane (3 mL), was added o-alkynylarylazide 1a (43.8 mg, 0.2 mmol) and benzotriazole 2a (95 mg, 0.8 mmol) stepwisely at rt. The reaction mixture was stirred at 80 C with TLC monitoring until complete consumption of the starting material 1a (48 h). Concentration of the reaction mixture, followed by purification through flash chromatography (petroleum/EtOAc = 5/1 as the eluent) afforded 3a (38 mg) and 3a (8.5 mg) as two yellow solid products (75 % total yield, 3a/3a=4.5/1).
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