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[ CAS No. 114873-00-6 ]

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Chemical Structure| 114873-00-6
Chemical Structure| 114873-00-6
Structure of 114873-00-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114873-00-6 ]

CAS No. :114873-00-6 MDL No. :MFCD00672520
Formula : C14H18FNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :283.30 g/mol Pubchem ID :2734496
Synonyms :

Calculated chemistry of of [ 114873-00-6 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.3
TPSA : 75.63 Ų

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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.283 mg/ml ; 0.000998 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0402 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.1 mg/ml ; 0.000354 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.95

Safety of [ 114873-00-6 ]

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 [ 114873-00-6 ]

* 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.

  • Upstream synthesis route of [ 114873-00-6 ]
  • Downstream synthetic route of [ 114873-00-6 ]

[ 114873-00-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 24424-99-5 ]
  • [ 19883-78-4 ]
  • [ 114873-00-6 ]
YieldReaction ConditionsOperation in experiment
85% With sodium hydroxide In water EXAMPLE 39
N-Z-N'-{N-(2S,3S)-trans-ethoxycarbonyloxirane-2-carbonyl]-o-fluoro-L-phenylalanyl}-1,4-diaminobutane
In a mixture of dioxanes (10 ml) and water (5 ml), o-fluoro-L-phenylalanine (1.00 g, manufactured by Wako Pure Chemical Industries, Ltd.) was dissolved.
To the solution were added, while stirring under ice-cooling conditions, a 1N aqueous solution of sodium hydroxide (5.46 ml) and di-tert-butyl dicarbonate (1.38 ml), followed by stirring for one hour at room temperature.
The reaction mixture was concentrated, then the pH was adjusted to 2.5, followed by extraction with ethyl acetate (100 ml *3).
The ethyl acetate layer was washed with water and a saturated saline, dried over anhydrous sodium sulfate.
After concentration, the concentrate was crystallized from ethyl acetate--petroleum ether to yield N-Boc-o-fluoro-L-phenylalanine (1.32 g) as colorless crystals (yield 85percent).
Reference: [1] Patent: US5556853, 1996, A,
[2] Journal of Medicinal Chemistry, 1994, vol. 37, # 13, p. 2090 - 2099
  • 2
  • [ 58632-95-4 ]
  • [ 19883-78-4 ]
  • [ 114873-00-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1989, vol. 37, # 3, p. 826 - 828
Historical Records

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