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[ CAS No. 937-02-0 ] {[proInfo.proName]}

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Chemical Structure| 937-02-0
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Quality Control of [ 937-02-0 ]

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Product Details of [ 937-02-0 ]

CAS No. :937-02-0 MDL No. :MFCD12131301
Formula : C7H12N4 Boiling Point : -
Linear Structure Formula :- InChI Key :YZJGYNAJPHDUCV-UHFFFAOYSA-N
M.W : 152.20 Pubchem ID :15564622
Synonyms :

Calculated chemistry of [ 937-02-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.5
TPSA : 64.69 Ų

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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 0.56
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 5.11 mg/ml ; 0.0336 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 4.92 mg/ml ; 0.0323 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.11
Solubility : 1.17 mg/ml ; 0.00769 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 937-02-0 ]

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

Application In Synthesis of [ 937-02-0 ]

* 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 [ 937-02-0 ]

[ 937-02-0 ] Synthesis Path-Downstream   1~17

  • 6
  • [ 937-02-0 ]
  • [ 74-88-4 ]
  • [ 115125-23-0 ]
  • [ 115125-22-9 ]
  • 8
  • [ 30263-65-1 ]
  • [ 2582-30-1 ]
  • [ 937-02-0 ]
  • 6-<i>tert</i>-butyl-[1,2,4]triazin-3-ylamine [ No CAS ]
  • 9
  • [ 30263-65-1 ]
  • [ 1937-19-5 ]
  • [ 937-02-0 ]
  • 6-<i>tert</i>-butyl-[1,2,4]triazin-3-ylamine [ No CAS ]
  • 10
  • [ 2582-30-1 ]
  • [ 25847-32-9 ]
  • [ 937-02-0 ]
  • 11
  • [ 2582-30-1 ]
  • [ 25847-32-9 ]
  • [ 937-02-0 ]
  • 6-<i>tert</i>-butyl-[1,2,4]triazin-3-ylamine [ No CAS ]
  • 12
  • [ 2582-30-1 ]
  • [ 25847-32-9 ]
  • [ 937-02-0 ]
  • C7H14N4O [ No CAS ]
  • 13
  • [ 1937-19-5 ]
  • [ 25847-32-9 ]
  • [ 937-02-0 ]
  • 6-<i>tert</i>-butyl-[1,2,4]triazin-3-ylamine [ No CAS ]
  • 15
  • [ 75-97-8 ]
  • [ 937-02-0 ]
  • 16
  • [ 30263-65-1 ]
  • [ 2582-30-1 ]
  • [ 937-02-0 ]
YieldReaction ConditionsOperation in experiment
[130] Step 2. 5-(tert-Butviyi.2,4-triazin-3-arnine (17-dO): Aminoguanidine bicarbonate (4.75 g, 34.9 mmol) was suspended in methanol (25 mL). Acetic acid (6 mL, 104.7 mmol) was added dropwise and the solution was stirred at room temperature overnight.In a separate flask 47 (9.00 g, 34.9 mmol) was dissolved in THF (50 mL). The solution was heated to 45 0C and morpholine (12.2 mL, 139.5 mmol) was added dropwise. The reaction was heated at 65-70 0C and stirred overnight. An evaporated aliquot was checked by NMR to ensure complete consumption of starting material. The reaction was cooled and the solids were removed by filtration and washed with THF. The filtrate was concentrated, then twice dissolved in methanol (2 x 50 mL) and reconcentrated. Finally, the material was dissolved in fresh methanol (50 mL). The previously prepared MeOH solution of aminoguanidine acetate was added slowly over 30 min. The reaction was stirred at room temperature over a weekend. Some starting material remained by GCMS. The reaction was heated at 45-50 0C overnight. The mixture was cooled and concentrated to one-half volume. Water (50 mL) and heptane (25 mL) were added with vigorous stirring. The layers were separated and the heptane layer was checked for product and discarded. The aqueous mixture was further concentrated to remove residual methanol, then was cooled in an ice bath. The product was isolated by filtration and washed with cold water. Drying provided 2.0 g (38%) of 17-dO as a light yellow solid. Approximately 10% of a side product was visible by NMR. The material was carried forward to the next reaction.
  • 17
  • [ 107-20-0 ]
  • [ 937-02-0 ]
  • 3-(tert-butyl)imidazo[1,2-b][1,2,4]triazine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; isopropyl alcohol;Heating; [131] Step 3. 3-qert-Butyl)imidazori,2-biri.2,41triazme hydrochloride hydrate (IQb-dO): To a solution of 17-dO (1.8 g, 11.8 mmol) in isopropanol (15 mL) was added chloroacetaldehyde (50% in H2O, 5.5 mL, 35.5 mmol) and the solution was heated at 85 0C (external) overnight. The dark suspension was cooled and diluted with heptane. Filtration gave 1.06 g (50%) of 10b- dO hydrochloride salt hydrate as a light brown solid.
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