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[ CAS No. 1260092-44-1 ] {[proInfo.proName]}

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Chemical Structure| 1260092-44-1
Chemical Structure| 1260092-44-1
Structure of 1260092-44-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1260092-44-1 ]

CAS No. :1260092-44-1 MDL No. :MFCD22574796
Formula : C10H19NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :YGNSGMAPLOVGIU-UHFFFAOYSA-N
M.W : 233.26 Pubchem ID :23591750
Synonyms :
Boc-NH-PEG1-CH2CH2COOH

Calculated chemistry of [ 1260092-44-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.55
TPSA : 84.86 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) : -7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.87
Solubility : 31.6 mg/ml ; 0.135 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 5.55 mg/ml ; 0.0238 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.57
Solubility : 6.25 mg/ml ; 0.0268 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.71

Safety of [ 1260092-44-1 ]

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 [ 1260092-44-1 ]

* 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 [ 1260092-44-1 ]
  • Downstream synthetic route of [ 1260092-44-1 ]

[ 1260092-44-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 1260092-44-1 ]
YieldReaction ConditionsOperation in experiment
30% With sodium hydroxide In tetrahydrofuran; water at 20℃; 3-(2-Amino-ethoxy)-propionic acid was dissolved in a minimal amount of deionized water before the pH was raised to 8.5 by careful addition of 1 M NaOH. After the pH adjustment, Boc2O (1 M in THF, 2 eq.) was added dropwise to the solution which was stirred overnight at room temperature. THF was removed by rotary evaporation and reaction mixture dissolved in 1:1 ethyl acetate/methanol and washed with 10percent citric acid solution. The aqueous layer was extracted three times with ethyl acetate, and two times with DCM. The organic layers were combined, dried over Na2SO4, and concentrated to dryness under vacuum. The resulting crude oil was purified by silica gel chromatography with an ethyl acetate/hexane eluent. Yield=30percent.
30% With sodium hydroxide In tetrahydrofuran; water at 20℃; 3)
3-(2-tert-Butoxycarbonylamino-ethoxy)-propionic acid
3-(2-Amino-ethoxy)-propionic acid was dissolved in a minimal amount of deionized water before the pH was raised to 8.5 by careful addition of 1 M NaOH.
After the pH adjustment, Boc2O (1 M in THF, 2 eq.) was added dropwise to the solution which was stirred overnight at room temperature.
THF was removed by rotary evaporation and reaction mixture dissolved in 1:1 ethyl acetate/methanol and washed with 10percent citric acid solution.
The aqueous layer was extracted three times with ethyl acetate, and two times with DCM.
The organic layers were combined, dried over Na2SO4, and concentrated to dryness under vacuum.
The resulting crude oil was purified by silica gel chromatography with an ethyl acetate/hexane eluent. Yield=30percent.
Reference: [1] Patent: US2013/121954, 2013, A1, . Location in patent: Paragraph 0174
[2] Patent: US2015/283256, 2015, A1, . Location in patent: Paragraph 0171
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