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[ CAS No. 28539-02-8 ] {[proInfo.proName]}

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Chemical Structure| 28539-02-8
Chemical Structure| 28539-02-8
Structure of 28539-02-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28539-02-8 ]

CAS No. :28539-02-8 MDL No. :MFCD00179118
Formula : C7H7N3O Boiling Point : -
Linear Structure Formula :- InChI Key :MXJIHEXYGRXHGP-UHFFFAOYSA-N
M.W : 149.15 Pubchem ID :224169
Synonyms :
Chemical Name :1-(Hydroxymethyl)benzotriazole

Calculated chemistry of [ 28539-02-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.95
TPSA : 50.94 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 0.23
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 0.33
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 2.97 mg/ml ; 0.0199 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 7.92 mg/ml ; 0.0531 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.52
Solubility : 4.47 mg/ml ; 0.03 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 28539-02-8 ]

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

Application In Synthesis of [ 28539-02-8 ]

* 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 [ 28539-02-8 ]

[ 28539-02-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 28539-02-8 ]
  • [ 91-66-7 ]
  • [ 135-91-1 ]
  • 2
  • [ 28539-02-8 ]
  • [ 91-66-7 ]
  • [ 135-91-1 ]
  • [ 129075-92-9 ]
  • 3
  • [ 28539-02-8 ]
  • [ 86-86-2 ]
  • N-Benzotriazol-1-ylmethyl-2-naphthalen-1-yl-acetamide [ No CAS ]
  • 4
  • [ 28539-02-8 ]
  • [ 180683-64-1 ]
  • tert-butyl ((1S,2S)-2-(methylamino)cyclohexyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
22% With hydrogenchloride; sodium tetrahydroborate; In 1,4-dioxane; ethanol; water; To <strong>[180683-64-1]tert-butyl ((1S,2S)-2-aminocyclohexyl)carbamate</strong> (17-1, 1.00 g, 4.67 mmol), (1H-benzo[d][1,2,3]triazol-1-yl)methanol (17-2, 0.696 g, 4.67 mmol) and 4M HCl in dioxane (1.17 mL, 4.67 mmol) in EtOH (30 mL) was added sodium borohydride (0.353 g, 9.33 mmol) and the resulting mixture was stirred overnight. The reaction mixture was concentrated and the resulting residue was purified by reverse phase RP-C18 column chromatography eluting with 5 to 60% MeCN in water to provide 17-3 (230 mg, 1.03 mmol, 22% yield) as a white solid. 1H NMR (400 MHz, methylene chloride-d2) 6 4.85-4.39 (m, 1H), 3.26-2.87 (m, 1H), 2.27 (s, 3H), 2.13-1.92 (m, 3H), 1.68-1.54 (m, 2H), 1.34 (s, 9H), 1.25-0.92 (m, 4H).
  • 5
  • [ 28539-02-8 ]
  • [ 180683-64-1 ]
  • tert-butyl ((1S,2S)-2-(dimethylamino)cyclohexyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
44% To <strong>[180683-64-1]tert-butyl ((1S,2S)-2-aminocyclohexyl)carbamate</strong> (17-1, 500 mg, 2.33 mmol) in EtOH (30 mL) was added (1H-benzo[d][1,2,3]triazol-1-yl)methanol (17-2, 750 mg, 4.67 mmol) and the resulting mixture was stirred for 3 h. Sodium borohydride (265 mg, 7.00 mmol) was then added and stirring was continued overnight. The reaction mixture was concentrated and then quenched with water. The aqueous phase was extracted with DCM (*3) and the combined organic phases were dried over Na2SO4, filtered, and concentrated. The crude residue was purified by reverse phase RP-C18 column chromatography column eluting with 10 to 100% MeCN in water with 0.1% NH4OH as a modifier to provide the product 25-1 (250 mg, 1.03 mmol, 44% yield) as a white solid. MS [M+H]+=243.2.
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