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[ CAS No. 58-58-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 58-58-2
Chemical Structure| 58-58-2
Structure of 58-58-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 58-58-2 ]

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Product Details of [ 58-58-2 ]

CAS No. :58-58-2 MDL No. :MFCD00012691
Formula : C22H31Cl2N7O5 Boiling Point : -
Linear Structure Formula :- InChI Key :MKSVFGKWZLUTTO-FZFAUISWSA-N
M.W : 544.43 Pubchem ID :443311
Synonyms :
CL13900 dihydrochloride;Puromycin (hydrochloride);PDH;NSC 3055;CL 16,536;CL 13,900;CL13900 2HCl;Puromycin 2HCl
Chemical Name :(S)-2-Amino-N-((2S,3S,4R,5R)-5-(6-(Dimethylamino)-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)-3-(4-methoxyphenyl)propanamide dihydrochloride

Calculated chemistry of [ 58-58-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.45
Num. rotatable bonds : 9
Num. H-bond acceptors : 9.0
Num. H-bond donors : 4.0
Molar Refractivity : 136.35
TPSA : 160.88 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : -1.23
Log Po/w (SILICOS-IT) : -1.07
Consensus Log Po/w : -0.04

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0601 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (Ali) : -4.62
Solubility : 0.013 mg/ml ; 0.0000239 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.323 mg/ml ; 0.000593 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.11

Safety of [ 58-58-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312+P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 58-58-2 ]

* 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 [ 58-58-2 ]

[ 58-58-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6404-26-8 ]
  • [ 58-58-2 ]
  • N-[3’-(α-amino-p-methoxyhydrocinnamamido)-3’-deoxy-N,N-dimethyldenosinyl]-N-α-(t-butoxycarbonyl)-N-ε-acetyl-L-lysineamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 18h; A mixture of puromycin dihydrochloride (50 mg, 0.092 mmol) , Oi-Boc-Lys (epsilon-Ac) -OH (31 mg, 0.11 mmol) , EDC-HC1 (21 mg, 0.11 mmol), HOBt-H20 (17 mg, 0.11 mmol), and DIEA (N,N- diisopropylethylamine) (18 ]1L, 0.11 mmol) was stirred in DMF (10 ml) at rt for 18 h. After concentrating the solution under reduced pressure, the residue was dissolved in DCM. The DCM solution was washed with 0 three times, dried over Na2S04, and concentrated. The crude oil was purified by silica gel column chromatography using a linear gradient from 5 to 10 % MeOH in DCM and dried to yield a-Boc-Lys ( E-AC) -Puromycin as a white solid (55 mg, 75 % yield) : mp: 182-183 C; NMR (500 MHz, DMSO) delta 8.43 (s, 1H, H-29) , 8.22 (s, 1H, H-32), 8.15 (d, J = 1.1 Hz, 1H, H-8'), 7.74 (d, J = 7.1 Hz, 2H, Eta-2', H-23'), 7.15 (d, J = 8.4 Hz, 2H, H-17), 6.86 (d, J = 8.3 Hz,' 1H, H-9'), 6.80 (d, J = 8.6 Hz, 2H, H-16, H-20), 6.03 (d, J = 4.6 Hz, 1H, H-28), 5.98 (d, J = 2.8 Hz, 1H, H-27) , 5.18 (t, J = 5.4 Hz, 1H, H-22), 4.60 (dd, J - 13.6, 8.1 Hz, 1H, H-7), 4.52 - 4.39 (m, 2H, H-25, H-26), 3.98 - 3.76 (m, 2H, H-24), 3.70 (s, 3H, H-14) , 3.69 -3.40 (m, 6H, H-34, H-35), 3.02 - 2.86 (m, 3H, H-3, H-21) , 2.76 (dd, J = 13.7, 8.7 Hz, 1H, H-21), 1.77 (s, 3H, H-l) , 1.52 - 1.38 (m, 2H, H-6), 1.38 - 1.32 (s, 9H, H-ll, H-12, H-13), 1.33 - 1.05 (ra, 6H, H-4, H-5) ppm. 13C NMR (101 MHz, DMSO) delta 169.5 (C-8, C-23), 158.4 (C-9), 155.8 (C-2), 154.8 (C-33), 152.4 (C-32), 150.2 (C-31) , 138.4 (C-29), 138.3 (C-15), 131.0 (C-17, C-19), 129.8 (C-18) , 120.2 (C- 30), 114.0 (C-16, C-20), 90.0 (C-28) , 78.8 (C-10, C-25) , 73.8 (C- 27), 61.5 (C-24), 55.6 (C-26) , 55.3 (C-7), 54.5 (C-22), 51.0 (C- 14), 40 ( (C-34, C-35, underneath DMSO peak), 39.1 (C-3), 38.2 (C- 21), 32.5 (C-6), 29.5 (C-4) , 28.9 (C-ll, C-12, C-13), 23.7 (C-5) , 23.4 (C-l); MS (ifl/z) : [M] + calcd. for C35H51N9O9, 742.38; found, 742.47.
75% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 18h; A mixture of 15 puromycin dihydrochloride (50 mg, 0.092 mmol), 16 alpha-Boc-Lys(epsilon-Ac)-OH (31 mg, 0.11 mmol), 17 EDC.HCl (21 mg, 0.11 mmol), HOBt.H2O (17 mg, 0.11 mmol), and 18 DIEA (N,N-diisopropylethylamine) (18 muL, 0.11 mmol) was stirred in 19 DMF (10 ml) at rt for 18 h. After concentrating the solution under reduced pressure, the residue was dissolved in 20 DCM. The DCM solution was washed with H2O three times, dried over Na2SO4, and concentrated. The crude oil was purified by silica gel column chromatography using a linear gradient from 5 to 10% 21 MeOH in DCM and dried to yield alpha-Boc-Lys(s-Ac)-Puromycin as a white solid (55 mg, 75% yield): mp: 182-183 C.; 1H NMR (500 MHz, DMSO) delta 8.43 (s, 1H, H-29), 8.22 (s, 1H, H-32), 8.15 (d, J=7.7 Hz, 1H, H-8?), 7.74 (d, J=7.1 Hz, 2H, H-2?, H-23?), 7.15 (d, J=8.4 Hz, 2H, H-17), 6.86 (d, J=8.3 Hz, 1H, H-9?), 6.80 (d, J=8.6 Hz, 2H, H-16, H-20), 6.03 (d, J=4.6 Hz, 1H, H-28), 5.98 (d, J=2.8 Hz, 1H, H-27), 5.18 (t, J=5.4 Hz, 1H, H-22), 4.60 (dd, J=13.6, 8.1 Hz, 1H, H-7), 4.52-4.39 (m, 2H, H-25, H-26), 3.98-3.76 (m, 2H, H-24), 3.70 (s, 3H, H-14), 3.69-3.40 (m, 6H, H-34, H-35), 3.02-2.86 (m, 3H, H-3, H-21), 2.76 (dd, J=13.7, 8.7 Hz, 1H, H-21), 1.77 (s, 3H, H-1), 1.52-1.38 (m, 2H, H-6), 1.38-1.32 (s, 9H, H-11, H-12, H-13), 1.33-1.05 (m, 6H, H-4, H-5) ppm. 13C NMR (101 MHz, DMSO) delta 169.5 (C-8, C-23), 158.4 (C-9), 155.8 (C-2), 154.8 (C-33), 152.4 (C-32), 150.2 (C-31), 138.4 (C-29), 138.3 (C-15), 131.0 (C-17, C-19), 129.8 (C-18), 120.2 (C-30), 114.0 (C-16, C-20), 90.0 (C-28), 78.8 (C-10, C-25), 73.8 (C-27), 61.5 (C-24), 55.6 (C-26), 55.3 (C-7), 54.5 (C-22), 51.0 (C-14), 40 ((C-34, C-35, underneath DMSO peak), 39.1 (C-3), 38.2 (C-21), 32.5 (C-6), 29.5 (C-4), 28.9 (C-11, C-12, C-13), 23.7 (C-5), 23.4 (C-1); MS (m/z): [M]+ calcd. for C35H51N9O9, 742.38; found, 742.47.
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