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[ CAS No. 248921-66-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 248921-66-6
Chemical Structure| 248921-66-6
Structure of 248921-66-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 248921-66-6 ]

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Product Details of [ 248921-66-6 ]

CAS No. :248921-66-6 MDL No. :MFCD09751020
Formula : C12H23NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BPYLRGKEIUPMRJ-MRVPVSSYSA-N
M.W : 261.31 Pubchem ID :6992546
Synonyms :

Calculated chemistry of [ 248921-66-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.21
TPSA : 84.86 ?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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 4.07 mg/ml ; 0.0156 mol/l
Class : Very soluble
Log S (Ali) : -2.78
Solubility : 0.438 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.61
Solubility : 6.37 mg/ml ; 0.0244 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.35

Safety of [ 248921-66-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 248921-66-6 ]

* 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 [ 248921-66-6 ]

[ 248921-66-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 248921-66-6 ]
  • [ 56602-33-6 ]
  • [ 86499-35-6 ]
  • [ 77-92-9 ]
  • [ 145486-02-8 ]
YieldReaction ConditionsOperation in experiment
480 mg (100%) With triethylamine; In dichloromethane; ethyl acetate; Step A: 2(R)-t-Butoxycarbonylamino-3-(t-butoxy)-N-[2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3(R)-yl]propanamide To a solution of 200 mg (1.13 mmol) of 3(R)-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one (Example 1, Step B) in 8 mL of dry methylene chloride was added 0.206 mL (1.48 mmol) of triethylamine, 553 mg (1.25 mmol) of <strong>[248921-66-6]BOC-D-serine t-butyl ether</strong> followed by 602 mg (1.36 mmol) of benzotriazol-1-yloxytris(dimethylamino)phosphonium hexafluorophosphate. The reaction mixture was stirred at room temperature for 2 hours then diluted with 100 mL of ethyl acetate, washed with 25 mL of 5% aqueous citric acid, 25 mL of saturated sodium bicarbonate and 25 mL of brine. The organic layer was dried over magnesium sulfate, filtered and the solvents removed under vacuum. The residue was purified by flash chromatography on silica gel, eluding with ethyl acetate/hexane (55:45) to afford 480 mg (100%) of the product as a white foam. 1 H NMR (200 MHz,CDCl3): 1.20 (s,9H), 1.47 (s,9H), 1.92 (m,1H), 2.55-3.02 (m,3H), 3.38 (t,8 Hz,1H), 3.78 (m,1H), 4.15 (m,1H), 4.52 (m,1H), 5.45 (s,1H), 7.00 (m,1H), 7.10-7.35 (m,3H), 7.68 (d,4 Hz,1H), 8.05 (s,1H). FAB-MS: calculated for C22 H33 N3 O5 419; found 420 (M+H,20%), 426 (M+Li,40%).
  • 2
  • [ 110-91-8 ]
  • [ 248921-66-6 ]
  • [ 935878-01-6 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; In dichloromethane; at 0 - 20℃; STEP A: (l-fe/t-Butoxymethyl-2-morpholin-4-yl-2-oxo-ethyl)-(J?)-carbamic acid fert-butyl ester To an ice cooled solution of morpholine (0.6 mL, 6.9 mmol) , <strong>[248921-66-6]Boc-D-Ser(tBu)-OH</strong> (3 g, 6.8 mmol) and HOBT (1.2 g, 9 mmol) in CH2Cl2 (50 mL), TEA (1.9 mL) was added followed by addition of 1,3-dimethylamino propyl-3-ethylcarbodiimide (EDC, 1.7 g, 8.6 mmol). The reaction mixture was allowed to warm to room temperature and was then stirred overnight. EtOAc (200 mL) was added to the reaction mixture. This resulting solution was washed with dilute HCl solution, NaHCO3 (aq.) solution, and NaCl (aq.) solution. The organic <n="109"/>layer was dried over MgSO4, filtered, and evaporated to yield (l-tert-butoxymethyl-2- morpholin-4-yl-2-oxo-ethyl)-(/?J-carbamic acid tert-butyl ester as a crude oil. MH+ 331.2
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