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[ CAS No. 1345681-71-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1345681-71-1
Chemical Structure| 1345681-71-1
Structure of 1345681-71-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1345681-71-1 ]

CAS No. :1345681-71-1 MDL No. :MFCD11041097
Formula : C24H51NO12 Boiling Point : -
Linear Structure Formula :- InChI Key :JPIQEMLLJLGGFV-UHFFFAOYSA-N
M.W : 545.66 Pubchem ID :11146010
Synonyms :
H2n-peg12-oh
Chemical Name :35-Amino-3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontan-1-ol

Calculated chemistry of [ 1345681-71-1 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 34
Num. H-bond acceptors : 13.0
Num. H-bond donors : 2.0
Molar Refractivity : 133.29
TPSA : 147.78 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -11.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.5
Log Po/w (XLOGP3) : -3.02
Log Po/w (WLOGP) : -0.88
Log Po/w (MLOGP) : -3.44
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 0.58

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : 0.92
Solubility : 4580.0 mg/ml ; 8.38 mol/l
Class : Highly soluble
Log S (Ali) : 0.48
Solubility : 1650.0 mg/ml ; 3.01 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -5.57
Solubility : 0.00146 mg/ml ; 0.00000267 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.64

Safety of [ 1345681-71-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1345681-71-1 ]

* 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.

  • Downstream synthetic route of [ 1345681-71-1 ]

[ 1345681-71-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1644644-96-1 ]
  • [ 1345681-71-1 ]
  • [ 2673285-26-0 ]
YieldReaction ConditionsOperation in experiment
93% With triethylamine In dichloromethane at 20℃; for 2.5h; 43 Example 43. Synthesis of 182 To a solution of 180 (methyltetrazine-NHS ester, 19 mg, 0.058 mmol) in DCM (0.8 mL) were added 181 (33.6 mg, 0.061 mmol) and Et3N (24 pL, 0.17 mmol). After stirring at room temperature for 2.5 h, the mixture was concentrated in vacuo and purified by flash column chromatography over silicagel (0 15% MeOH in DCM) which gave the desired compound 182 in 93% yield (41 mg, 0.054 mmol). LCMS (ESI+) calculated for CssHeoNsO^ (M+H+) 758.88 found 758.64.
93% With triethylamine In dichloromethane at 20℃; for 2.5h; 42 Example 42. Synthesis of 182 To a solution of 180 (methyltetrazine-NHS ester, 19 mg, 0.058 mmol) in DCM (0.8 mL) were added 181 (33.6 mg, 0.061 mmol) and Et3N (24 pL, 0.17 mmol). After stirring at room temperature for 2.5 h, the mixture was concentrated in vacuo and purified by flash column chromatography over silicagel (0 15% MeOH in DCM) which gave the desired compound 182 in 93% yield (41 mg, 0.054 mmol). LCMS (ESI+) calculated for CssHeoNsO^ (M+H+) 758.88 found 758.64.
93% With triethylamine In dichloromethane at 20℃; for 2.5h; 46 Example 46. Synthesis of 182 To a solution of 180 (methyltetrazine-NHS ester, 19 mg, 0.058 mmol) in DCM (0.8 mL) were added 181 (33.6 mg, 0.061 mmol) and Et3N (24 mI_, 0.17 mmol). After stirring at room temperature for 2.5 h, the mixture was concentrated in vacuo and purified by flash column chromatography over silicagel (0 15% MeOH in DCM) which gave the desired compound 182 in 93% yield (41 mg, 0.054 mmol). LCMS (ESI+) calculated for CssHeoNsO^ (M+H+) 758.88 found 758.64.
  • 2
  • [ 1644644-96-1 ]
  • [ 1345681-71-1 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 2.5 h / 20 °C 2: triethylamine / dichloromethane / 21 h / 20 °C
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