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[ CAS No. 136-85-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 136-85-6
Chemical Structure| 136-85-6
Structure of 136-85-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 136-85-6 ]

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Product Details of [ 136-85-6 ]

CAS No. :136-85-6 MDL No. :MFCD00005702
Formula : C7H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :LRUDIIUSNGCQKF-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :8705
Synonyms :
Chemical Name :5-Methyl-1H-benzo[d][1,2,3]triazole

Calculated chemistry of [ 136-85-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.85
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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.746 mg/ml ; 0.00561 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 1.53 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.171 mg/ml ; 0.00129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 136-85-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 136-85-6 ]

* 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 [ 136-85-6 ]

[ 136-85-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 126-83-0 ]
  • [ 136-85-6 ]
  • C10H13N3O4S [ No CAS ]
  • C10H13N3O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In water; at 45 - 65℃; for 10h; Tolyltriazole (26.63 g. 200 mmol) and 3-chloro-2-hydroxy-l-propanesulfonic acid sodium salt hydrate (43.25 g, 220 mmol) are dissolved in 160 mL of distilled water at room temperature. To the stirred solution is added 16.0 g of 50% aqueous sodium hydroxide solution dropwise, and the solution is heated to 45 C for four hours and then held at 65 C for six hours. The solution is allowed to cool to room temperature and 137 g of distilled water is added. The solution is determined to be 25.45% solids.
  • 2
  • [ 262373-15-9 ]
  • [ 136-85-6 ]
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