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[ CAS No. 52829-07-9 ] {[proInfo.proName]}

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Chemical Structure| 52829-07-9
Chemical Structure| 52829-07-9
Structure of 52829-07-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 52829-07-9 ]

CAS No. :52829-07-9 MDL No. :MFCD00134709
Formula : C28H52N2O4 Boiling Point : -
Linear Structure Formula :((CH2)4COOC9H17NH)2 InChI Key :XITRBUPOXXBIJN-UHFFFAOYSA-N
M.W : 480.72 Pubchem ID :164282
Synonyms :

Calculated chemistry of [ 52829-07-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.93
Num. rotatable bonds : 13
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 148.64
TPSA : 76.66 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.66
Log Po/w (XLOGP3) : 5.47
Log Po/w (WLOGP) : 5.05
Log Po/w (MLOGP) : 3.75
Log Po/w (SILICOS-IT) : 6.37
Consensus Log Po/w : 5.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.41
Solubility : 0.00188 mg/ml ; 0.0000039 mol/l
Class : Moderately soluble
Log S (Ali) : -6.84
Solubility : 0.0000699 mg/ml ; 0.000000145 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.81
Solubility : 0.00000743 mg/ml ; 0.0000000155 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.03

Safety of [ 52829-07-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P501 UN#:3077
Hazard Statements:H302-H318-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 52829-07-9 ]

* 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 [ 52829-07-9 ]

[ 52829-07-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 52829-07-9 ]
  • [ 3101-60-8 ]
  • [ 155302-75-3 ]
YieldReaction ConditionsOperation in experiment
77.9% EXAMPLE 34 Di{2,2,6,6-tetramethyl-1-[2-hydroxy-3-(4-t-butylphenoxy)propyl]-4-piperidyl} sebacate (Compound No. 144) Following a procedure similar to that of Example 1, but using 4.8 g (10 mmol) of di(2,2,6,6-tetramethyl-4-piperidyl) sebacate and 12.4 g (60 mmol) of glycidyl 4-t-butylphenyl ether, prepared as described in Preparative Example 1, and purifying the product by silica gel column chromatography (the eluent used was ethyl acetate: hexane in a ratio of 1: 5 by volume), 6.95 g (yield: 77.9percent) of the target compound was obtained as crystals. Melting point: 107 - 108°C Infrared Absorption Spectrum (KBr) numaxcmmin1: 3225, 1732, 1251, 1162
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