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[ CAS No. 205445-53-0 ] {[proInfo.proName]}

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Chemical Structure| 205445-53-0
Chemical Structure| 205445-53-0
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Product Details of [ 205445-53-0 ]

CAS No. :205445-53-0 MDL No. :MFCD00797556
Formula : C14H17F2NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CZBNUDVCRKSYDG-LLVKDONJSA-N
M.W : 301.29 Pubchem ID :7021056
Synonyms :
Chemical Name :Boc-D-3,5-Difluorophenylalanine

Calculated chemistry of [ 205445-53-0 ]      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) : 2.48
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 [ 205445-53-0 ]

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 [ 205445-53-0 ]

* 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 [ 205445-53-0 ]

[ 205445-53-0 ] Synthesis Path-Downstream   1~6

  • 1
  • C14H15F2NO4 [ No CAS ]
  • [ 205445-53-0 ]
  • 2
  • [ 1246400-77-0 ]
  • [ 205445-53-0 ]
  • 3
  • [ 205445-53-0 ]
  • (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(piperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1(2H)-one hydrochloride [ No CAS ]
  • [ 1416468-72-8 ]
YieldReaction ConditionsOperation in experiment
With 1-[(1-(cyano-?2-?ethoxy-?2-?oxoethylidenaminooxy)?dimethylamino-?morpholino)]-uronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20.0℃; for 3.0h; B42. tert-Butyl [(2R)-3-(3,5-difluorophenyl)-1 -{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1 -oxo- 4a,5,6,7,8,8a-hexahydrophthalazin-2(1 H)-yl]piperidin-1 -yl}-1 -oxopropan-2-yl]carbamate; To a mixture of <strong>[205445-53-0]N-(tert-butoxycarbonyl)-3,5-difluoro-D-phenylalanine</strong> (500 mg) and DIPEA (1.08 ml) in DCM (15 ml) was added (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(piperidin-4-yl)-4a,5,6,7,8,8a- hexahydrophthalazin-1 (2H)-one hydrochloride (677 mg; compound B76) and COMU (782 mg) and the reaction mixture was stirred for 3 h at RT. Afterwards a half -saturated aqueous sodium bicarbonate solution was added and the mixture was extracted twice with DCM. The combined organic phases were dried over magnesium sulphate and the organic layer was concentrated under reduced pressure. The resulting residue was purified by flash column chromatography [silica gel, eluent: Toluene/EtOAc, 9/1 (v/v)] to give the title compound as a solid.MS: calc: (654.74) found: [MH+] = 655.0; [MNa+] = 677.1 ; [MH+ - Boc] = 555.2
  • 4
  • [ 205445-53-0 ]
  • [ 1416468-41-1 ]
  • 5
  • [ 205445-53-0 ]
  • [ 1416467-05-4 ]
  • 6
  • [ 205445-53-0 ]
  • [ 666748-56-7 ]
  • [ 1416468-72-8 ]
YieldReaction ConditionsOperation in experiment
With 1-[(1-(cyano-?2-?ethoxy-?2-?oxoethylidenaminooxy)?dimethylamino-?morpholino)]-uronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20.0℃; for 3.0h; To a mixture of <strong>[205445-53-0]N-(tert-butoxycarbonyl)-3,5-difluoro-D-phenylalanine</strong> (500 mg) and DIPEA (1.08 ml) in DCM (15 ml) was added (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(piperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1(2H)-one hydrochloride (677 mg; compound B76) and COMU (782 mg) and the reaction mixture was stirred for 3 h at RT. Afterwards a half-saturated aqueous sodium bicarbonate solution was added and the mixture was extracted twice with DCM. The combined organic phases were dried over magnesium sulphate and the organic layer was concentrated under reduced pressure. The resulting residue was purified by flash column chromatography [silica gel, eluent: Toluene/EtOAc, 9/1 (v/v)] to give the title compound as a solid. [0560] MS: calc.: C35H44F2N4O6 (654.74) found: [MH+]=655.0; [MNa+]=677.1; [MH+-Boc]=555.2
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