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[ CAS No. 16937-99-8 ] {[proInfo.proName]}

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Chemical Structure| 16937-99-8
Chemical Structure| 16937-99-8
Structure of 16937-99-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16937-99-8 ]

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Product Details of [ 16937-99-8 ]

CAS No. :16937-99-8 MDL No. :MFCD00038294
Formula : C11H21NO4 Boiling Point : -
Linear Structure Formula :C4H6O2NC5H7O2HC2H7 InChI Key :-
M.W : 231.29 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 16937-99-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.28
TPSA : 75.63 ?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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.36 mg/ml ; 0.0059 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0776 mg/ml ; 0.000336 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.49
Solubility : 7.5 mg/ml ; 0.0324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.79

Safety of [ 16937-99-8 ]

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

Application In Synthesis of [ 16937-99-8 ]

* 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 [ 16937-99-8 ]

[ 16937-99-8 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 16937-99-8 ]
  • Boc-Phe-Val-Asn-Cys(Bzl)-Pro-Arg(Tos)-Gly-resin (A) [ No CAS ]
  • [ 68838-94-8 ]
  • 2
  • [ 16937-99-8 ]
  • [ 35661-51-9 ]
  • [ 919527-94-9 ]
YieldReaction ConditionsOperation in experiment
100% With 2,3,4-lutidine; 1-hydroxy-7-aza-benzotriazole; diisopropyl-carbodiimide; In N,N-dimethyl-formamide; at 20℃; for 3h;Product distribution / selectivity; A solution of Boc-D-Leu-OH (150 mg, 0.649 rnmol), 9-fluorenylmethyl carbazate (164.9 mg, 0.649 mmol), HOAt (88.3 mg, 0.649 mmol), and collidine (428.5 muL, 3.243 mmol) in DMF (1 mL) was treated with DIC (200.8 muL, 1.297 mmol), and stirred at room temperature under nitrogen for 3 hours. The reaction mixture was diluted with ethyl acetate (25 mL), washed consecutively with 10percent citric acid (3 x 25 mL), 10percent NaHCO3 (3 x 25 mL), water (25 mL), and saturated NaCl (25 mL), dried ( MgSO4), filtered, and concentrated under reduced pressure to give the title compound as a colorless solid. (302 mg, 100percent). 1H NMR (CDCl3): delta 8.21 (s, IH), 7.74 (d, J= 7.8 Hz, 2H), 7.57 (d, J= 7.8 Hz, 2H), 7.38 (t, J= 7.5 Hz, 2H), 7.29 (t, J= 7.5 Hz, 2H), 6.79 (s, IH), 4.85 (s, IH), 4.43 (d, J= 7.2 Hz, 2H), 4.18 (s, IH), 3.96 (s, IH), 1.72 (m, 2H), 1.43 (s, 9H), 1.25 (m, IH), 0.94 (d, J= 6.6 Hz, 3H), 0.92 (d, J= 6.6 Hz, 3H). MS: m/e 368.3 [M+H-Boc] (35percent), 490.2 [M+Na] (100percent).
100% A solution of Boc-D-Leu-OH (134 mg, 0.536 mmol), HOAt (73 mg, 0.54 mmol) and TMP (0.87 mL, 2.7 mmol) in anhydrous DMF (2 mL) was treated with DIC (135 mg, 1.07 mmol), and stirred at ambient temperatures under nitrogen for 20 minutes. The solution was treated with 9-fluorenylmethyl carbazate (136 mg, 0.536 mmol) and stirred for 5 hours. The solution was diluted with dichloromethane (20 mL), washed consecutively with 10percent citric acid (3 X 20 mL), saturated NaHCO3 (20 mL), and saturated NaCl (20 mL), dried (MgSO4), filtered, and concentrated to give crude title compound as a viscous oil (271 mg, 108percent). MS (ESI): 368.3 (95, M+H), 490.2 (100, M+Na).
  • 3
  • C17H19N2O5Pol [ No CAS ]
  • [ 13726-85-7 ]
  • [ 16937-99-8 ]
  • [ 47355-10-2 ]
  • [ 159089-16-4 ]
  • 4
  • [ 16937-99-8 ]
  • 3-acetamido-N-(2-aminoethyl)propanamide hydrogen chloride [ No CAS ]
  • [ 71989-38-3 ]
  • [ 132388-59-1 ]
  • [ 1072-84-0 ]
  • Fmoc-D-Tyr(O-tBu)-OH [ No CAS ]
  • N2-(9-fluorenylmethyloxycarbonyl)-N3-(4-methyltrityl)-2,3-diaminopropanoic acid [ No CAS ]
  • Fmoc-D-4-Hpg(PG)-OH [ No CAS ]
  • C50H65N13O13 [ No CAS ]
  • 5
  • [ 16937-99-8 ]
  • 3-acetamido-N-(2-aminoethyl)propanamide hydrogen chloride [ No CAS ]
  • [ 71989-38-3 ]
  • [ 132388-59-1 ]
  • [ 1072-84-0 ]
  • Fmoc-D-Tyr(O-tBu)-OH [ No CAS ]
  • Nα-Fmoc-Nδ-(methyltrityl)-L-ornithine [ No CAS ]
  • Fmoc-D-4-Hpg(PG)-OH [ No CAS ]
  • C52H69N13O13 [ No CAS ]
  • 6
  • [ 16937-99-8 ]
  • 3-acetamido-N-(2-aminoethyl)propanamide hydrogen chloride [ No CAS ]
  • [ 71989-38-3 ]
  • [ 132388-59-1 ]
  • [ 1072-84-0 ]
  • Fmoc-D-Tyr(O-tBu)-OH [ No CAS ]
  • (S)-6-[(Diphenyl-p-tolyl-methyl)-amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-hexanoic acid [ No CAS ]
  • Fmoc-D-4-Hpg(PG)-OH [ No CAS ]
  • C53H71N13O13 [ No CAS ]
  • 7
  • [ 16937-99-8 ]
  • [ 16948-16-6 ]
  • [ 53363-89-6 ]
  • C12H21NO4 [ No CAS ]
  • C12H21NO4 [ No CAS ]
  • C24H40NO4PolSi [ No CAS ]
  • [ 13734-31-1 ]
  • C53H88N7O7PolSi [ No CAS ]
  • 8
  • [ 16937-99-8 ]
  • [ 198904-31-3 ]
  • (5S,10S,11S,14S)-11-benzyl-5,14-di-tert-butyl-3,6,13,16-tetraoxo-8-(4-(pyridin-2-yl)benzyl)-2,17-dioxa-4,7,8,12,15-pentaazaoctadecan-10-yl (R)-2-((tert-butoxycarbonyl)amino)-4-methylpentanoate [ No CAS ]
  • 9
  • [ 16937-99-8 ]
  • [ 198904-31-3 ]
  • (5S,10S,11S,14S)-11-benzyl-5,14-di-tert-butyl-3,6,13,16-tetraoxo-8-(4-(pyridin-2-yl)benzyl)-2,17-dioxa-4,7,8,12,15-pentaazaoctadecan-10-yl (R)-2-amino-4-methylpentanoate dihydrochloride [ No CAS ]
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