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[ CAS No. 3744-87-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3744-87-4
Chemical Structure| 3744-87-4
Structure of 3744-87-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3744-87-4 ]

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Product Details of [ 3744-87-4 ]

CAS No. :3744-87-4 MDL No. :MFCD00063124
Formula : C8H15NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :QVHJQCGUWFKTSE-UHFFFAOYSA-N
M.W : 189.21 Pubchem ID :268471
Synonyms :
tert-Butoxycarbonyl-DL-alanine

Calculated chemistry of [ 3744-87-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.86
TPSA : 75.63 ?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) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : -0.17
Consensus Log Po/w : 0.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.26
Solubility : 10.3 mg/ml ; 0.0546 mol/l
Class : Very soluble
Log S (Ali) : -2.09
Solubility : 1.52 mg/ml ; 0.00805 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.64
Solubility : 43.0 mg/ml ; 0.228 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 3744-87-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3744-87-4 ]

* 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 [ 3744-87-4 ]

[ 3744-87-4 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 6066-82-6 ]
  • [ 3744-87-4 ]
  • [ 34404-33-6 ]
YieldReaction ConditionsOperation in experiment
With dicyclohexyl-carbodiimide; at 0℃; General procedure: The general scheme for the synthesis of AA-CAMderivatives is shown in Fig. S1 and the details ofchemical synthesis are provided in the SupplementaryMethods section. CAM [(1R,2R)-2-amino-1-(4--nitrophenyl)propane-1,3-diol)] was prepared asdescribed previously [23]. Amino acids with protectedalpha- and side-chain amino groups wereactivated by reaction with N-hydroxysuccinimide inthe presence of N,N?-dicyclohexylcarbodiimide at0 C. The resulting succinimide-reactive esters wereused for the acylation of CAM in the presence ofdiisopropylethylamine as a base at room temperature.Subsequent deprotection was achieved bytreatment of the obtained amino-acid CAM derivativeswith trifluoroacetic acid and appropriate scavengers.Synthesized AA-CAM derivatives were purifiedby columnchromatography on silica gel using suitablesystems of solvents. For generating N-acetylatedvariants of AA-CAM, additional acetylation wasperformed by reacting the unprotected AA-CAMderivatives with the N-acetylsuccinimide. Purity andchemical structures of obtained compounds wereconfirmed by HPLC, LC-MS, and NMR spectroscopy(see Supplementary Methods).
  • 2
  • [ 3744-87-4 ]
  • [ 74-88-4 ]
  • [ 91103-47-8 ]
YieldReaction ConditionsOperation in experiment
96% Intermediate 57 Boc-D-AlaOMe Boc-D-AlaOH (10.0 g, 52.9 mmol) was dissolved in dry DMF (60 mL), then potassium carbonate (8.0 g, 58.0 mmol) was added, the mixture was stirred at rt for 15 min, and methyl iodide (6.58 mL, 106.0 mmol) was added dropwise. The stirring was maintained for 18h. Then, the mixture was concentrated in vacuo and the residue was dissolved in EtOAc (lOOmL). The organic layer was washed with water, brine, dried over MgSCU, filtered and concentrated. The crude product was purified by flash column chromatography (silica gel, DCM/MeOH 0 to 1%) to give 10.36 g (51.0 mmol, 96% yield) of the title compound. *Eta NMR (DMSO-d6) delta 7.46 (1H, d), 4.35 (1H, m), 3.66 (3H, s), 1.30 (9H, s), 1.18 (3H, d).
82% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; Example 452-tert-Butoxycarbonylamino-propionic acid methyl ester Boc-D-Ala-OH (4.0 g, 21 mmol) and potassium carbonate (11.7 g, 84.6 mmol) was dissolved in dimethylformamide (90 mL) and iodomethane (1.6 mL, 25 mmol) was added to the reaction mixture. The reaction was allowed to stir at room temperature. overnight. The reaction mixture was partitioned between ethyl acetate and water. The organic layer was washed with portions of water and brine, dried over anhydrous sodium sulfate, filtered and concentrated to give the title compound as a colorless oil (3.53 g, 82%).1H NMR (300 MHz, CDCl3): delta (ppm) 5.14 (broad s, 1 h), 4.33 (broad s, 1H), 3.51 (s, 3H), 1.49 (s, 9H).
  • 3
  • [ 4530-20-5 ]
  • [ 6404-26-8 ]
  • [ 3744-87-4 ]
  • [ 55297-72-8 ]
  • Boc-Ala-OH [ No CAS ]
  • [ 76491-51-5 ]
  • 4
  • [ 4530-20-5 ]
  • [ 6404-26-8 ]
  • [ 3744-87-4 ]
  • [ 55297-72-8 ]
  • Boc-Ala-OH [ No CAS ]
  • [ 76491-50-4 ]
  • 5
  • [ 186581-53-3 ]
  • [ 3744-87-4 ]
  • [ 91103-47-8 ]
  • 6
  • [ 3744-87-4 ]
  • [ 1479-58-9 ]
  • (R)-{1-[4-bromo-2-(2-fluoro-benzoyl)-phenylcarbamoyl]-ethyl}-carbamic acid tert-butyl ester [ No CAS ]
  • [ 2387-23-7 ]
YieldReaction ConditionsOperation in experiment
77% With dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20℃; for 8.5h; {1-[4-Bromo-2-(2-fluorobenzoyl)-phenylcarbamoyl]-ethyl}-carbamic acid tert-butyl ester 136; To a stirred solution of (2-amino-5-bromophenyl)-(2'-fluoro-phenyl)-methanone 115 (60 g, 204 mmol) and the N-Boc-D-alanine 129 (38.59 g, 204 mmol) in CH2Cl2 (500 mL) was added dicyclohexylcarbodiimide (DCC) (42.09 g, 204 mmol) in CH2Cl2 (200 mL) dropwise, over a 30 min period at 0° C. The reaction mixture was allowed to stir an additional 8 h at rt. The dicyclohexyl urea which formed was filtered off and the filtrate concentrated under reduced pressure. The crude solid product 136 was purified by recrystallization from hexane and EtoAc to afford 136 (73 g, 77percent). mp 158-159° C.; IR (KBr, cm-1) 3332, 2931, 255, 1694, 1643, 1613, 1582, 1537, 1450; 1H NMR (CDCl3) delta 11.68 (s, 1H), 8.71 (d, J=9.0 Hz, 1H), 7.69 (dd, J=9.0, 2.3 Hz, 1H), 7.55-7.62 (m, 2H), 7.46 (td, J=7.6, 1.4 Hz, 1H), 7.30 (t, J=7.5 Hz, 1H), 7.21 (t, J=9.1 Hz, 1H), 5.13 (b, 1H), 4.37 (b, 1H), 1.51 (d, J=7.2 Hz, 3H), 1.45 (S, 9H). MS (EI) m/e (relative intensity) 467 (M++2, 14), 466 (M++1, 44), 465 (M+, 14), 464 (42), 329 (15), 321 (60), 295 (100), 224 (26); [alpha]26D=59.6 (c 0.51, EtOAc).
  • 7
  • Fmoc-D-allo-MeIle-OH [ No CAS ]
  • [ 3744-87-4 ]
  • [ 35661-60-0 ]
  • [ 109425-51-6 ]
  • [ 104091-08-9 ]
  • C54H73N7O10 [ No CAS ]
  • 8
  • [ 3744-87-4 ]
  • [ 13130-79-5 ]
  • [ 1452573-04-4 ]
YieldReaction ConditionsOperation in experiment
94% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl acetamide; at 20℃; for 72h; HATU (7.5 g, 19.7 mmol) is added to a mixture of l-bromoisoquinolin-3-amine (2.0 g, 9.0 mmol), 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (1.7 g, 9.0 mmol) and DIPEA (3.4 ml, 200 mmol) in DMA (10 ml). After stirring for 3 days at RT the mixture is concentrated in vacuo and the product purified by RP HPLC. Yield: 3.3 g (94%). HPLC-MS: M-H=392/394; tR=1.97 min (*Method_l).
94% With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl acetamide; at 20℃; for 72h; B4a) tert-butyl-N-[1-[(1-bromoisoquinolin-3-yl)amino]-1-oxopropan-2-yl]carbamate HATU (7.5 g, 19.7 mmol) is added to a mixture of <strong>[13130-79-5]1-bromoisoquinolin-3-amine</strong> (2.0 g, 9.0 mmol), 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (1.7 g, 9.0 mmol) and DIPEA (3.4 ml, 200 mmol) in DMA (10 ml). After stirring for 3 days at RT the mixture is concentrated in vacuo and the product purified by RP HPLC. Yield: 3.3 g (94%). HPLC-MS: M-H=392/394; tR=1.97 min (*Method-1).
  • 9
  • [ 3744-87-4 ]
  • [ 18107-18-1 ]
  • [ 91103-47-8 ]
  • 10
  • [ 3744-87-4 ]
  • [ 97682-44-5 ]
  • camptothecin [ No CAS ]
  • 11
  • [ 13734-41-3 ]
  • [ 13139-15-6 ]
  • [ 15761-38-3 ]
  • [ 3744-87-4 ]
  • [ 15260-10-3 ]
  • [ 13836-37-8 ]
  • C106H157ClN19O23PolS [ No CAS ]
  • [ 73821-95-1 ]
  • [ 18942-49-9 ]
  • [ 73821-97-3 ]
  • [ 6404-28-0 ]
  • [ 108-24-7 ]
  • [ 55260-24-7 ]
  • Boc-CαMeLeu-OH [ No CAS ]
  • [ 25024-53-7 ]
  • cyclo(30?33)[D-Phe12, Nle21,38,D-Ala27,40,Glu30,Lys33]-acetyl-{human/rat corticotropin releasing factor}(9?41) [ No CAS ]
  • 12
  • [ 3744-87-4 ]
  • [ 28875-17-4 ]
  • [ 91103-47-8 ]
  • 13
  • [ 3744-87-4 ]
  • [ 1479-58-9 ]
  • (R)-{1-[4-bromo-2-(2-fluoro-benzoyl)-phenylcarbamoyl]-ethyl}-carbamic acid tert-butyl ester [ No CAS ]
  • 14
  • [ 3744-87-4 ]
  • [ 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)propanoate [ No CAS ]
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