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

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 95-14-7
Chemical Structure| 95-14-7
Structure of 95-14-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 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 : No data available
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   1~4

  • 1
  • [ 3512-75-2 ]
  • [ 95-14-7 ]
  • [ 66571-35-5 ]
  • 2
  • [ 95-14-7 ]
  • [ 51419-59-1 ]
  • [ 1092690-50-0 ]
  • 3
  • [ 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.
  • 4
  • [ 7661-55-4 ]
  • [ 95-14-7 ]
  • 2-(1H-benzo[d][1,2,3]triazol-1-yl)-5-methylquinoline [ No CAS ]
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