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[ CAS No. 44915-40-4 ]

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3d Animation Molecule Structure of 44915-40-4
Chemical Structure| 44915-40-4
Chemical Structure| 44915-40-4
Structure of 44915-40-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 44915-40-4 ]

CAS No. :44915-40-4 MDL No. :MFCD29919236
Formula : C7H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YBWQZBVPWXXJKQ-UHFFFAOYSA-N
M.W :143.18 g/mol Pubchem ID :18986393
Synonyms :

Calculated chemistry of [ 44915-40-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.45
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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 0.16
Log Po/w (WLOGP) : 0.06
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 0.53

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.43
Solubility : 52.9 mg/ml ; 0.369 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 25.3 mg/ml ; 0.177 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.35
Solubility : 6.45 mg/ml ; 0.0451 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 44915-40-4 ]

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 [ 44915-40-4 ]

* 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 [ 44915-40-4 ]

[ 44915-40-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 112-05-0 ]
  • [ 44915-40-4 ]
  • [ 2920473-02-3 ]
YieldReaction ConditionsOperation in experiment
71% With N,N-dimethyl-4-aminopyridine; N-[3-(N,N-dimethylamino)-propyl]-N'-ethyl-carbodiimide hydrochloride In dichloromethane at 20℃; for 12h; 2 Synthesis of Lipidoid 41, including the following steps: In a round-bottom flask, 4-hydroxybutyl acrylamide (14.3 g, 0.1 mol), nonic acid (19 g, 0.12 mol), EDC HCl (21.5 g, 0.12 mol), 4-dimethylaminopyridine (DMAP, 1.46 g, 0.012 mol) 300 mL dichloromethane were added sequentially, stirred at room temperature for 12 hours. After the reaction, it was washed sequentially with dilute hydrochloric acid solution (1wt%, 300mL×2), water (300mL×2) and saturated sodium bicarbonate solution (300mL×2). The organic layer is dried with anhydrous sodium sulfate, concentrated under reduced pressure, and the crude product is obtained. The crude product was purified by column chromatography (SiO2, dichloromethane: methanol = 1:0 to 5:1) to give a yellow oily compound 2 (20.2g, 71%). A (13.7 g, 0.048 mol) and amino-trimer glycol (1.48 g, 0.01 mol) were then added sequentially in a round-bottom flask, stirred at 80 °C for 48 h. After the reaction, the compound Lipidoid 41 (8.09 g, 66%) in the form of pale yellow oil was purified by column chromatography (SiO2, dichloromethane: methanol = 1:0 to 5:1).
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