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[ CAS No. 1228634-93-2 ] {[proInfo.proName]}

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Chemical Structure| 1228634-93-2
Chemical Structure| 1228634-93-2
Structure of 1228634-93-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1228634-93-2 ]

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Product Details of [ 1228634-93-2 ]

CAS No. :1228634-93-2 MDL No. :MFCD19227872
Formula : C5H8FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IETFKCHBHKSILW-UHFFFAOYSA-N
M.W : 133.12 Pubchem ID :55300604
Synonyms :

Calculated chemistry of [ 1228634-93-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.61
TPSA : 49.33 Ų

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) : -8.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : -2.56
Log Po/w (WLOGP) : -0.19
Log Po/w (MLOGP) : -0.19
Log Po/w (SILICOS-IT) : 0.62
Consensus Log Po/w : -0.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.01
Solubility : 1370.0 mg/ml ; 10.3 mol/l
Class : Highly soluble
Log S (Ali) : 2.07
Solubility : 15600.0 mg/ml ; 117.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.65
Solubility : 29.9 mg/ml ; 0.225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 1228634-93-2 ]

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 [ 1228634-93-2 ]

* 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.

  • Upstream synthesis route of [ 1228634-93-2 ]
  • Downstream synthetic route of [ 1228634-93-2 ]

[ 1228634-93-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 1228634-93-2 ]
  • [ 1001754-59-1 ]
YieldReaction ConditionsOperation in experiment
71% With sodium carbonate In 1,4-dioxane; water at 20℃; for 48 h; Boc2O (0.44 g, 2.01 mmol) was added to a solution of 3-fluoro-β-proline (1) (0.25 g, 1.90 mmol) and Na2CO3 (1 g) in 1,4-dioxane-H2O (70 mL, 1/1, v/v). After being stirred at this temperature for 30 min, the reaction mixture was stirred for an additional 48 h at room temperature. H2O (500 mL) was added and the mixture was extracted with Et2O (2 .x. 50 mL). The aqueous phase was acidified with dilute HCl to pH 3 and extracted with EtOAc (3 .x. 100 mL). After being dried (MgSO4) the solvent was evaporated to afford Boc-1 (0.31 g, 1.35 mmol, 71percent yield) as a white solid. Mp = 140-142 °C. 1H NMR (500 MHz; CDCl3; Me4Si), δ: 1.48 (9H, m, C(CH3)3), 2.45 (2H, m, 4-CH2), 3.57 (1H, m, NCHH), 3.81 (3H, m, NCHH + NCH2). 13C NMR (125 MHz; DMSO-d6; Me4Si; 2 conformers are present), δ: 28.55 (s, C(CH3)3, Boc), 34.55, 35.41 (2 d, 2JCF = 22.5 Hz, 4-CH2), 44.52, 44.78 (2 s, 5-CH2), 55.05, 55.07 (2 d, 2JCF = 23.8 Hz, 2-CH2), 79.49 (s, C(CH3)3, Boc), 98.35, 99.55 (2 d, 1JCF = 186.3 Hz, 3-CF), 153.69, 153.83 (2 s, NCO), 170.18 (d, 2JCF = 21.3 Hz, CO2H). 19F NMR (477 MHz; DMSO-d6; Me4Si; 2 conformers are present), δ: -155.61, -156.11 (2 m, F). LC-MS: 233 (M+).
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 12, p. 1300 - 1302
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