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[ CAS No. 23814-12-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 23814-12-2
Chemical Structure| 23814-12-2
Structure of 23814-12-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 23814-12-2 ]

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Product Details of [ 23814-12-2 ]

CAS No. :23814-12-2 MDL No. :MFCD00012318
Formula : C7H5N3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 163.13 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 23814-12-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.85
TPSA : 78.87 ?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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.24
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 0.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.73
Solubility : 3.03 mg/ml ; 0.0186 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 2.3 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.04 mg/ml ; 0.0125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 23814-12-2 ]

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

Application In Synthesis of [ 23814-12-2 ]

* 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 [ 23814-12-2 ]

[ 23814-12-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 23814-12-2 ]
  • [ 192130-34-0 ]
  • [ 1246639-92-8 ]
YieldReaction ConditionsOperation in experiment
92.3% With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃; for 18h; 0.14 g (0.61 mmol) of 1, 0.12 g (0.74 mmol) of 2 and 0.2 ml of 4-methylmorpholine are dissolved in 6 ml of DMF. 0.14 g (0.73 mmol) of N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide.x.HCl (DAPECI) and 0.1 g (0.74 mmol) of 1-hydroxybenzotriazole (HOBt) are then added. The mixture is stirred at RT for 18 h. The solvent is removed in a rotary evaporator, diluted with water (100 ml) and extracted 2.x. with EA. The organic phase is dried over magnesium sulfate, filtered off and evaporated to dryness, giving 0.21 g (92.3percent) of 3 as brown crystals.
  • 2
  • [ 23814-12-2 ]
  • [ 102153-63-9 ]
  • (3aS,3bS,6aR,6bR)-decahydrocyclobuta[1,2-c;3,4-c’]dipyrrole [ No CAS ]
  • (1H-benzotriazol-5-yl)-[(3aS,3bR,6aS,6bR)-5-(6-chloronaphthalene-2-sulfonyl)octahydro-cyclobuta[1,2-c;3,4-c’]dipyrrol-2-yl]methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
9% A solution of 6-chloro-naphthalene-2-sulfonyl chloride (CAS-RN 102 153-63-9, 33.6 mg, 129imol) in dichloromethane (1 mL) was added at room temperature to a solution of(3aS,3bS,6aR,6bR)-decahydro-cyclobuta[ 1 ,2-c;3,4-c’] dipyffole (intermediate 1; 11.9 mg, 86imol) in dichloromethane (2 mL) and pyridine (33.9 mg, 34.7 jil, 428 imol, Eq: 5), then after 4h the reaction mixture was evaporated. The residue was taken up with N,N-dimethylformamide, then 1H-benzo[d]-[1,2,3]triazole-5-carboxylic acid (14.0 mg, 86 imol) and O-(7- azabenzotriazol- 1 -yl)-N,N,N’ ,N’ -tetramethyluronium hexafluoro-phosphate (35.8 mg, 94 imol) and 4-methylmorpholine (43.3 mg, 428 imol) were added, then after 16 h the reaction mixtruewas partitioned between sat. aq. ammonium chloride solution and ethyl acetate. The organic layer was washed with brine, dried over magnesium sulfate, filtered, and evaporated. Chromatography (silica gel; dichloromethane/methanol/25% aq. ammonia solution 90:10:0.25) produced the title compound (4 mg, 9%). Colourless gum, MS: 508.6 (M+H).
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