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[ CAS No. 205445-52-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 205445-52-9
Chemical Structure| 205445-52-9
Structure of 205445-52-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 205445-52-9 ]

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Product Details of [ 205445-52-9 ]

CAS No. :205445-52-9 MDL No. :MFCD00797555
Formula : C14H17F2NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CZBNUDVCRKSYDG-NSHDSACASA-N
M.W : 301.29 Pubchem ID :2779009
Synonyms :
Chemical Name :N-Boc-3,5-difluoro-L-phenylalanine

Calculated chemistry of [ 205445-52-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.26
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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 3.33
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.206 mg/ml ; 0.000684 mol/l
Class : Soluble
Log S (Ali) : -3.95
Solubility : 0.0337 mg/ml ; 0.000112 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.057 mg/ml ; 0.000189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.9

Safety of [ 205445-52-9 ]

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 [ 205445-52-9 ]

* 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 [ 205445-52-9 ]

[ 205445-52-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 126674-77-9 ]
  • N-(7-amino-4-chloro-1-methyl-1H-indazol-3-yl)-N-(4-methoxybenzyl)methanesulfonamide [ No CAS ]
  • [ 205445-52-9 ]
  • tert-butyl (S)-(1-(3-(4-chloro-3-(N-(4-methoxybenzyl)methylsulfonamido)-1-methyl-1H-indazol-7-yl)-5,7-difluoro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
310 mg Within a septum top vial equipped with a magnetic stirrer bar was added (S)-2- i-butoxycarbonyl)amino)-3-(3,5-difluorophenyl)propanoic acid (200 mg, 0.664 mmol), <strong>[126674-77-9]2-amino-4,6-difluorobenzoic acid</strong> (115 mg, 0.664 mmol), and diphenyl phosphite (0.449 mL, 2.323 mmol) in pyridine (1.5 mL). The vial was capped and the mixture was heated in an aluminum block for 1.5 hours at 70C. N-(7-amino-4-chloro-l-methyl-lH- indazol-3-yl)-N-(4-methoxybenzyl)methanesulfonamide (288 mg, 0.730 mmol) (Intl7d) was then added to the mixture and the cap placed on the vial, and the reaction was again heated to 70C for an additional 2 hours. LC/MS after cooling showed the desired product as a major peak. Dried down the reaction slowly under a stream of nitrogen. The residue was dissolved in DCM and was transferred to the top of a 40 g silica gel chromatography column. The desired product was eluted with 0-100% ethyl acetate/hexanes over 1.2 L of total solvent. Like fractions (TLC: Rf = 0.69; 50% ethyl acetate/hexanes) were concentrated down to give 310 mg of yellow foam. This material will used as is for next step. LC/MS m/z = 759.2 (M-55)+. Column: Waters Aquity UPLC BEH C18, 2.1 mm x 50 mm, 1.7 muiotaeta particles; Mobile Phase A: 100% water with 0.05% TFA; Mobile Phase B: 100% acetonitnle : water with 0.05% TFA; Temperature: 40 C; Gradient: 2 %B to 98 %B over 1.5 min, then a 1.5 min hold at 100 %B; Flow: 0.8 mL/min; Detection: UV (254 nm); Retention Time: 1.88 min.
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