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[ CAS No. 916211-79-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 916211-79-5
Chemical Structure| 916211-79-5
Structure of 916211-79-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 916211-79-5 ]

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Product Details of [ 916211-79-5 ]

CAS No. :916211-79-5 MDL No. :MFCD26518660
Formula : C3H4ClN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HLMGWUFWDSUGRU-UHFFFAOYSA-N
M.W : 117.54 Pubchem ID :55285516
Synonyms :

Calculated chemistry of [ 916211-79-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 28.0
TPSA : 54.7 ?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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.5
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 0.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.62
Solubility : 2.82 mg/ml ; 0.024 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 3.23 mg/ml ; 0.0275 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.44
Solubility : 4.27 mg/ml ; 0.0363 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 916211-79-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 916211-79-5 ]

* 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 [ 916211-79-5 ]

[ 916211-79-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1369959-12-5 ]
  • [ 916211-79-5 ]
YieldReaction ConditionsOperation in experiment
87% With hydrogenchloride; tin(II) chloride dihdyrate; In methanol; at 20℃; for 6.0h; Tin (II) chloride (12.8 g, 68 mmol) was added in portions to a solution of 3-chloro-5-nitro- lH-pyrazole (2.0 g, 13.6 mmol) in methanol (200 mL) and cone. HCl (10 mL) at 0 C. The reaction mixture was stirred at room temperature for 6 hours, and the organic solvent was removed under reduced pressure. The residue was diluted with water (20 mL), neutralized to pH 7 with Na2C03, then extracted with EtOAc (3 x 50 mL). The combined organic phases were washed with brine, dried over anhydrous sodium sulfate, filtered and concentrated to give the title compound (1.4 g, 87%), which was used without further purification. 1H NMR (400 MHz, DMSO-d6): delta 11.55 (bs, 1H), 5.26 (s, 2H), 5.21 (s, 1H).
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