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[ CAS No. 7531-52-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7531-52-4
Chemical Structure| 7531-52-4
Structure of 7531-52-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7531-52-4 ]

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Product Details of [ 7531-52-4 ]

CAS No. :7531-52-4 MDL No. :MFCD00005253
Formula : C5H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 114.15 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 7531-52-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.66
TPSA : 55.12 ?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) : -7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : -0.87
Log Po/w (WLOGP) : -1.16
Log Po/w (MLOGP) : -0.78
Log Po/w (SILICOS-IT) : -0.02
Consensus Log Po/w : -0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.07
Solubility : 133.0 mg/ml ; 1.17 mol/l
Class : Highly soluble
Log S (Ali) : 0.19
Solubility : 178.0 mg/ml ; 1.56 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.34
Solubility : 51.8 mg/ml ; 0.454 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 7531-52-4 ]

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 [ 7531-52-4 ]

* 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 [ 7531-52-4 ]

[ 7531-52-4 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 108-05-4 ]
  • [ 7531-52-4 ]
  • [ 16395-58-7 ]
  • 2
  • [ 50-00-0 ]
  • [ 7531-52-4 ]
  • [ 94391-71-6 ]
  • 3
  • [ 75-36-5 ]
  • [ 7531-52-4 ]
  • [ 16395-58-7 ]
  • 4
  • [ 97-08-5 ]
  • [ 7531-52-4 ]
  • [ 439093-22-8 ]
  • 5
  • [ 7531-52-4 ]
  • [ 38136-70-8 ]
  • 6
  • [ 1163707-27-4 ]
  • [ 7531-52-4 ]
  • [ 1166227-08-2 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In N,N-dimethyl-formamide; at 20℃; for 18h; Example 6 (S)-pyrrolidine-1 ,2-dicarboxylic acid 2-amide 1-[(2-tert-butyl-4'-methyl- [4,5']bithiazolyl-2'-yl)-amide]; A mixture of imidazole-1-carboxylic acid (2-tert-butyl-4'-methyl-[4,5']bithiazolyl-2'-yl)-amide (40 mg), L-proline amide (20 mg) and triethylamine (0.02 ml) in DMF (1 ml) is allowed to stand at room temperature for 18 hours. Following evaporation of the reaction mixture purification by crystallisation from aqueous methanol gives the title compound as a white solid. Hplc/MS (Method B) RT 2.40 minutes, M+H 394.1 and M-H 392.3.
  • 9
  • C13H17N3OS2 [ No CAS ]
  • [ 530-62-1 ]
  • [ 7531-52-4 ]
  • [ 1166227-08-2 ]
  • 10
  • [ 7531-52-4 ]
  • [ 141774-70-1 ]
  • 11
  • [ 16395-58-7 ]
  • [ 7531-52-4 ]
YieldReaction ConditionsOperation in experiment
95.3% With hydrogenchloride; In water; at 103℃; for 2h; 44.41 g of 1-acetyl-2-pyrrolidinecarboxamide was added to 160 mL of 2N HCl.Raise the temperature to 103 C reflux reaction,During the reaction, the temperature of the system is kept at the micro-reflow state.Co-reacted for 2 hours,After completion of the reaction, the mixture was concentrated to a small volume until crystallization, pH was adjusted to 8, filtered, and dried to give the desired product, L-prolinamide, 31.05 g, yield 95.3%. Detection of D-type isomerismThe purity of the solution was 0.11%, and the purity was determined by high performance liquid chromatography HPLC to be 99.1%.
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[ 7531-52-4 ]

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A615655[ 62937-45-5 ]

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Reason: Optical isomers

; ;