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[ CAS No. 28954-12-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 28954-12-3
Chemical Structure| 28954-12-3
Structure of 28954-12-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 28954-12-3 ]

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Product Details of [ 28954-12-3 ]

CAS No. :28954-12-3 MDL No. :MFCD00064268
Formula : C4H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :AYFVYJQAPQTCCC-HRFVKAFMSA-N
M.W : 119.12 Pubchem ID :99289
Synonyms :
H-allo-Thr-OH
Chemical Name :H-allo-Thr-OH

Calculated chemistry of [ 28954-12-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 26.98
TPSA : 83.55 ?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) : -9.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.56
Log Po/w (XLOGP3) : -2.94
Log Po/w (WLOGP) : -1.22
Log Po/w (MLOGP) : -3.46
Log Po/w (SILICOS-IT) : -1.36
Consensus Log Po/w : -1.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.41
Solubility : 3030.0 mg/ml ; 25.4 mol/l
Class : Highly soluble
Log S (Ali) : 1.75
Solubility : 6620.0 mg/ml ; 55.6 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.25
Solubility : 2100.0 mg/ml ; 17.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 28954-12-3 ]

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

Application In Synthesis of [ 28954-12-3 ]

* 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 [ 28954-12-3 ]

[ 28954-12-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1070-19-5 ]
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  • [ 2592-18-9 ]
  • 2
  • [ 28954-12-3 ]
  • [ 24424-99-5 ]
  • [ 2592-18-9 ]
YieldReaction ConditionsOperation in experiment
304 mg With sodium hydrogencarbonate; In methanol; water; at 0 - 20℃; for 18h; Preparation 43 (2S,3S)-2-((ferf-Butoxycarbonyl)amino)-3-hvdroxybutanoic acid Di-terf-butyldicarbonate (550 mg, 2,52 mmol) was added to a mixture of L-allo- threonine (250 mg, 2.10 mmol) and sodium bicarbonate (529 mg, 6.30 mmol) in methanol (2.5 ml_) and water (2.5 ml_) at 0°C. The reaction mixture was then allowed to warm to room temperature and stirred at room temperature for 18 hours. The reaction mixture was concentrated to remove methanol and the residual aqueous phase was acidified with 6N hydrochloric acid solution (pH 3~ 4), extracted with ether (3x), the organic phases were combined and washed with water and brine, dried over anhydrous sodium sulfate, filtered and concentrated in vacuo, then dried under vacuum for 24 hours to afford the title compound (304 mg) as a white solid. LCMS Rt= 0.36 minutes MS m/z 220 [M+H]+ MS m/z 218 [M-H]-
  • 3
  • [ 96293-17-3 ]
  • [ 75-07-0 ]
  • [ 56-40-6 ]
  • [ 28954-12-3 ]
  • [ 72-19-5 ]
  • 4
  • [ 28954-12-3 ]
  • [ 34619-03-9 ]
  • [ 2592-18-9 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 14h; To a mixture of H-allo-THr-OH (5.0 g, 41.98 mmol) and DIEA (10.9 g, 83.96 mmol) in DCM (150 mL) was added di-tert-butyl dicarbonate (13.7 g, 62.97 mmol). After stirring at rt for 14h, the reaction mixture was washedwith3x100 mL DCM. The combined organic layer was dried over MgS04 and conentrated. LC/MS indicated most product stayed in theH20 layer. Thus the water layer was concentrated. The product was purified by a flash column chromatography(Si02, 90: 10 DCM: MeOH) to give Boc-allo-THr-OH ; LC-MS (retention time: 0.727 min. ),MS m/z 242 (MNa+).
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