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[ CAS No. 95-14-7 ] {[proInfo.proName]}

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Chemical Structure| 95-14-7
Chemical Structure| 95-14-7
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Product Details of [ 95-14-7 ]

CAS No. :95-14-7 MDL No. :MFCD00005699
Formula : C6H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :QRUDEWIWKLJBPS-UHFFFAOYSA-N
M.W : 119.12 Pubchem ID :7220
Synonyms :
Chemical Name :1H-Benzo[d][1,2,3]triazole

Calculated chemistry of [ 95-14-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
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 : 33.89
TPSA : 41.57 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.16 mg/ml ; 0.00974 mol/l
Class : Soluble
Log S (Ali) : -1.57
Solubility : 3.24 mg/ml ; 0.0272 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.387 mg/ml ; 0.00325 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 95-14-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P280-P301+P312-P305+P351+P338-P330-P337+P313-P403-P501 UN#:3077
Hazard Statements:H302-H318-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 95-14-7 ]

* 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 [ 95-14-7 ]

[ 95-14-7 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 95-14-7 ]
  • [ 67-66-3 ]
  • [ 88088-95-3 ]
  • 2
  • [ 3512-75-2 ]
  • [ 95-14-7 ]
  • [ 66571-35-5 ]
  • 3
  • [ 95-14-7 ]
  • [ 20101-92-2 ]
  • [ 104-88-1 ]
  • <i>N</i>-[benzotriazol-1-yl-(4-chloro-phenyl)-methyl]-2-(4-chloro-phenyl)-acetamide [ No CAS ]
  • 4
  • [ 95-14-7 ]
  • [ 20101-92-2 ]
  • [ 100-52-7 ]
  • <i>N</i>-(benzotriazol-1-yl-phenyl-methyl)-2-(4-chloro-phenyl)-acetamide [ No CAS ]
  • 5
  • [ 95-14-7 ]
  • [ 65417-22-3 ]
  • 6
  • [ 95-14-7 ]
  • [ 51419-59-1 ]
  • [ 1092690-50-0 ]
  • 7
  • [ 95-14-7 ]
  • [ 20101-92-2 ]
  • [ 630-19-3 ]
  • [ 861393-56-8 ]
  • 8
  • [ 95-14-7 ]
  • [ 499-49-0 ]
  • [ 1435188-00-3 ]
YieldReaction ConditionsOperation in experiment
70% Thionyl chloride (1.5 mL, 20 mmol) was added to a solution of benzotriazole (9.6 g, 80 mmol) in THF (100 mL) and the solution was stirred at room temperature for 30 min. Dicarboxylic acids lg-i (10 mmol) in THF (50 mL) were added to the mixture which was stirred at room temperature for 24-48 hours. The precipitate was filtered and washed with THF (50 mL). The solvent was removed under vacuum from the combined filtrate. To the residue, CHC13 (150 mL) was added; the mixture was washed with water (30 ml) and saturated Na2C03 (3 x 30 mL). The organic layer was dried over anhydrous Na2S04, then it was filtered and the solvent was evaporated under vacuum to obtain a solid, which was recrystallized from an appropriate solvent or solvent mixture to obtain the pure compounds 2g-i. (5-Methylbenzene-l,3-diyl)bis(lH-benzotriazol-l-ylmethanone) (2g) White microcrystals; yield: 70percent; mp 183-185 °C. *H NMR (300 MHz, CDC13): delta = 8.82 (br s, 1 H), 8.38 (d, / = 8.4 Hz, 2 H), 8.31 (br s, 2 H), 8.14 (d, / = 8.4 Hz, 2 H), 7.71 (t, J = 7.7 Hz, 2 H), 7.54 (t, / = 7.8 Hz, 2 H), 2.60 (s, 3 H). 13C NMR (75 MHz, CDC13): delta = 165.9, 146.0, 139.2, 136.9, 32.5, 132.4, 132.1, 130.8, 126.8, 120.5, 115.0, 21.7. Anal. Calcd for 21H14N602: C, 65.96; H, 3.69; N, 21.98. Found: C, 65.64; H, 3.66; N, 21.96.
  • 9
  • [ 95-14-7 ]
  • [ 456-24-6 ]
  • [ 13174-96-4 ]
YieldReaction ConditionsOperation in experiment
72% With caesium carbonate; In N,N-dimethyl-formamide; at 23℃; for 20h;Inert atmosphere; Under N2 atmosphere, to a mixture of lH-benzo[d] [ 1, 2 , 3] triazole (0.890 g, 7.50 mmol, 1.50 equiv) and CS2CO3 (2.44 g, 7.50 mmol, 1.50 equiv) in DMF (25.0 mL, 0.300 M) was added <strong>[456-24-6]2-fluoro-5-nitropyridine</strong> (0.71 g, 5.00 mmol, 1.00 equiv) and the reaction mixture was stirred at 23 °C for 20 h. The reaction mixture was poured to LiCl solution (100 mL) , 15 extracted with EtOAc. The combined organic layers was dried (MgSO^), filtered and concentrated in vacuo. The residue was recrystalized from hexanes/EtOAc, to afford the title compound as a yellow solid (0.870 g, 3.61 mmol, 72percent yield). Rf = 0.54 (hexanes : EtOAc 5:1 (v/v) ) . NMR (700 MHz, (CD3)2SO, 25 °C, delta) : 9.52 (br. s., 1H) , 8.90 (d, J = 20 9.03 Hz, 1H), 8.65 (d, J = 8.17 Hz, 1H) , 8.51 (d, J = 9.04 Hz, 1H) , 8.28 (d, J = 8.17 Hz, 1H) , 7.82 (t, J = 7.53 Hz, 1H) , 7.63 (t, J = 7.53 Hz, 1H) . 13C NMR (175 MHz, (CD3)2SO, 25 °C, delta) : 153.8, 146.3, 145.1, 142.7, 135.4, 130.9, 130.2, 126.1, 120.1, 114.7, 114.3
  • 10
  • [ 95-14-7 ]
  • [ 1570-05-4 ]
  • (1H-benzo[d][1,2,3]triazol-1-yl)[3,4-bis(benzyloxy)phenyl]methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% To a solution of 9b (11.0 g, 33.0 mmol) in CH2Cl2 (100 mL) were added SOCl2 (7.2 mL, 99.0 mmol) andDMF (1.0 mL, 13.2 mmol) at 0 °C, and the reaction mixture was stirred at room temperature for 4 h.Then, the reaction mixture was concentrated under reduced pressure. The crude mixture was applied tofollowing reaction without further purification.To a solution of crude material in CH2Cl2 (110 mL) were added Et3N (4.6 mL, 33.0 mmol) andbenzotriazole (3.9 g, 33.0 mmol) at 0 °C under an Ar atmosphere, the reaction mixture was stirred for 12h at room temperature. Then, the reaction mixture was quenched with sat. NH4Cl solution and extractedwith CH2Cl2. The organic layer was washed with 3 M NaOH aq., dried over anhydrous MgSO4 andconcentrated under reduced pressure. The residue was recrystallized from n-hexane/CH2Cl2 to afford 10b(11.4 g, 77percent) as a white powder.IR (film) 3062, 3032, 2916, 2870, 1692, 1597, 1514, 1360, 1271, 1144 cm-1; 1H NMR (500 MHz, CDCl3): 8.35 (d, J = 8.6 Hz, 1H), 8.17 (d, J = 8.6 Hz, 1H), 7.97 (dd, J1 = 8.6, J2 = 1.8 Hz, 1H), 7.94 (d, J = 2.5Hz, 1H), 7.69 (td, J1 = 8.6, J2 = 0.95 Hz, 1H), 7.54 (td, J1 = 8.6, J2 = 0.95 Hz, 1H), 7.53-7.45 (m, 4H),7.43-7.30 (m, 6H), 7.07 (d, J = 8.6 Hz, 1H), 5.22 (s, 2H), 5.19 (s, 2H); 13C NMR (67.8 MHz, CDCl3):165.5, 153.9, 148.3, 145.7, 136.5, 136.2, 132.6, 130.2, 128.6, 128.5, 128.1, 128.0, 127.4, 127.1, 126.1,123.6, 120.0, 117.5, 114.8, 112.9, 71.3, 70.8; MS (FAB): m/z 435 (M+H)+; HRMS (FAB) calcd forC27H21N3O3+, (M+H)+ 435.1583, found 435.1555.
  • 11
  • [ 7661-55-4 ]
  • [ 95-14-7 ]
  • 2-(1H-benzo[d][1,2,3]triazol-1-yl)-5-methylquinoline [ No CAS ]
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