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[ CAS No. 828-51-3 ] {[proInfo.proName]}

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Chemical Structure| 828-51-3
Chemical Structure| 828-51-3
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Product Citations

Product Citations

Josephine Bicknell ; Sidhaesh A. Agarwal ; Kyle J. Petersen , et al. DOI:

Abstract: Lipophilic aggregation using adamantanes is a widely exploited molecular property in medicinal and materials chemistry. Adamantanes are traditionally installed to molecular units via covalent bonds. However, the noncovalent installation of adamantanes has been relatively underexplored and presents the potential to bring properties associated with adamantanes to molecules without affecting their intrinsic properties (e.g., pharmacophores). Here, we systematically study a series of adamantanecarboxylic acids with varying substitution levels of methyl groups and their cocrystals with bipyridines. Specifically, single-crystal X-ray diffraction shows that while the directionality of single-component adamantanes is notably sensitive to changes in methyl substitution, hydrogen-bonded cocrystals with bipyridines show consistent and robust packing due to π-stacking predominance. Our observations are supported by Hirshfeld surface and energy framework analyses. The applicability of cocrystal formation of adamantanes bearing carboxylic acids was used to generate the first cocrystals of adapalene, an adamantane-bearing retinoid used for treating acne vulgaris. We envisage our study to inspire noncovalent (i.e., cocrystal) installation of adamantanes to generate lipophilic aggregation in multicomponent systems.

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Product Details of [ 828-51-3 ]

CAS No. :828-51-3 MDL No. :MFCD00074720
Formula : C11H16O2 Boiling Point : -
Linear Structure Formula :HOC(O)C10H15 InChI Key :JIMXXGFJRDUSRO-UHFFFAOYSA-N
M.W : 180.24 Pubchem ID :13235
Synonyms :

Calculated chemistry of [ 828-51-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.16
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 2.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.517 mg/ml ; 0.00287 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.159 mg/ml ; 0.000885 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.32
Solubility : 8.65 mg/ml ; 0.048 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.76

Safety of [ 828-51-3 ]

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 [ 828-51-3 ]

* 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 [ 828-51-3 ]

[ 828-51-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 828-51-3 ]
  • [ 6995-79-5 ]
  • [ 56432-86-1 ]
  • 2
  • [ 828-51-3 ]
  • [ 3236-48-4 ]
  • C30H44O4 [ No CAS ]
  • 3
  • [ 828-51-3 ]
  • [ 6240-01-3 ]
  • 4
  • [ 828-51-3 ]
  • [ 116668-47-4 ]
  • [ 1268629-34-0 ]
  • 5
  • [ 828-51-3 ]
  • [ 116668-47-4 ]
  • [ 1268629-39-5 ]
  • 6
  • [ 33893-89-9 ]
  • [ 2094-72-6 ]
  • [ 828-51-3 ]
  • [ 1415251-74-9 ]
YieldReaction ConditionsOperation in experiment
50% With pyridine;Inert atmosphere; Reflux; The reaction was performed with 5-(2'-pyridyl)-1H-tetrazole (500 mg, 3.40 mmol) and 1-adamantanecarboxylic acid chloride (675 mg, 3.40 mmol, Acros) in pyridine (3.5 mL). The reaction mixture was extracted with ether/H2O. The organic layer was washed with water (to remove pyridine) and evaporated. Purification by column chromatography was performed on silica (10 g). Elution with CH2Cl2 removed the impurities. Elution with 0.5% of CH3OH in CH2Cl2 recovered the product. It was re-dissolved in ether, and hexane (20 mL) was added. The ether was rotor-evaporated to leave a suspension of the product in hexane. The suspension was cooled to -15 C overnight and filtered. The product was washed with cold hexane. The product purified in this way contained 10% of 1-adamantanecarboxylic acid (detected by 1H and 13C NMR). To remove the acid, the product was sonicated in saturated aqueous solution of Na2CO3 for 10 min and extracted with ether. The organic layer was washed with saturated aqueous solution of Na2CO3 and water. It was evaporated, and the extraction with Na2CO3 (aq. sat.) and ether was repeated one more time. White solid: 477 mg (1.70 mmol, 50%). Anal. Calc. for C17H19N3O (MW 281.35): C, 72.57; H, 6.81; N, 14.94. Found: C, 72.54; H, 6.87; N, 14.74%. 1H NMR (400 MHz, [D6]dmso): delta = 8.79-8.74 (m, 1H), 8.19-8.13 (m, 1H), 8.03 (td, J = 8.0, 1.6 Hz, 1H), 7.62 (ddd, J = 7.6, 4.8, 1.2 Hz, 1H), 2.10-2.04 (m, br, 9H), 1.77 (br, 6H) ppm. 13C NMR (100 MHz, CD2Cl2): delta = 173.68, 163.90, 150.34, 144.25, 137.28, 125.72, 123.00, 40.12, 36.44, 34.71, 28.13 ppm. GC-EI+ MS: m/z 281 (M+, 100%).
  • 7
  • [ 828-51-3 ]
  • [ 47689-67-8 ]
  • [ 53308-95-5 ]
  • C41H56N5O5Pol [ No CAS ]
  • 8
  • [ 828-51-3 ]
  • [ 446065-11-8 ]
  • [ 77817-08-4 ]
  • 9
  • [ 7343-34-2 ]
  • [ 828-51-3 ]
  • 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-adamantane-1-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% With sulfuric acid; potassium nitrate; at 0 - 20℃; for 4.5h;Sealed tube; General procedure: General method for preparation of all presented compounds is described below. Completion ofthe reactions was determined by TLC with bromocresol green solution as a stain.10 mmol of the appropriate azole (1H-1,2,4-triazole, 3-methyl-1H-1,2,4-triazole,<strong>[7343-34-2]3,5-dimethyl-1H-1,2,4-triazole</strong>, 1H-tetrazole or 5-methyl-1H-tetrazole) and 10 mmol of 1-adamantanecarboxylic acid were placed in 20 mL screwcap vial and dissolved in 10 mL of 98% concentratedsulfuric acid. The mixture was cooled to 0 C using an ice bath. After cooling, 10 mmol (1010mg) of potassium nitrate were added in small portions over the period of 30 min. Once all of thenitrate has been added, the ice bath was removed, and the mixture was stirred for another 4 h atroom temperature. After 4 h of stirring, reaction mixture was poured on 100 g of crushed ice withshaking and allowed to stand until it reached room temperature. Quenched mixture was filtered andneutralized with saturated NaHCO3 solution. Precipitate was filtered, washed with copious amountsof distilled water and dried in vacuum desiccator. Products are suciently pure for the synthesis ofcoordination compounds, but for the analysis the small portions of each compound were recrystallizedfrom the mixture of water/MeOH (9:1).
  • 10
  • [ 828-51-3 ]
  • [ 118994-89-1 ]
  • C16H21NO3 [ No CAS ]
  • C26H35NO3 [ No CAS ]
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