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[ CAS No. 64187-47-9 ] {[proInfo.proName]}

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Chemical Structure| 64187-47-9
Chemical Structure| 64187-47-9
Structure of 64187-47-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 64187-47-9 ]

CAS No. :64187-47-9 MDL No. :MFCD07367987
Formula : C13H13NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :RPLLCMZOIFOBIF-NSHDSACASA-N
M.W : 263.25 Pubchem ID :11076282
Synonyms :
Chemical Name :(S)-1-((Benzyloxy)carbonyl)-4-oxopyrrolidine-2-carboxylic acid

Calculated chemistry of [ 64187-47-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.31
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.59
TPSA : 83.91 ?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) : -7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : 0.52
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 3.47 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (Ali) : -2.14
Solubility : 1.89 mg/ml ; 0.00719 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.97
Solubility : 2.81 mg/ml ; 0.0107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.72

Safety of [ 64187-47-9 ]

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 [ 64187-47-9 ]

* 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 [ 64187-47-9 ]

[ 64187-47-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 23357-46-2 ]
  • [ 64187-47-9 ]
  • (S)-benzyl 4-oxo-2-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% A solution of (S)-1-((benzyloxy)carbonyl)-4-ox- opyrrolidine-2-carboxylic acid (3.0 g, 11.40 mmol) in DMF (50 mE) was cooled to 0 C. with ice bath. To the solution was added EDC (2.84 g, 14.8 mmol) in three batches. The reaction mixture was stirred at 00 C. for 5 mi and treated with 3H-[1 ,2,3] -triazolo[4,5-b]pyridin-3-ol (1.71 g, 12.54 mmol) in two batches. The reaction mixture was stirred at 00 C. for 10 mi and treated with a solution of (R)-1,2,3,4-tetrahydronaphthalen-1 -amine (1.76 g, 11.97 mmol) in DMF(8 mE) and DIEA (6.0 mE, 34.2 mmol) at 00 C. The ice bathwas then removed and the reaction mixture was stirred at rtfor 3 h. The reaction mixture was diluted with ethyl acetate and brine. The aqueous layer was extracted with ethyl acetate twice. The organic layers were combined, washed with saturated aq. NaHCO3 solution, brine, 1 N HC1 solution, and brine successively. The organic layer was dried over MgSO4 and the filtrate was concentrated in vacuo to give the title compound (4.3 g, 96%) as a light yellow solid. MS(ESI) m/z 393.3 (M+H).
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