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[ CAS No. 10523-68-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10523-68-9
Chemical Structure| 10523-68-9
Structure of 10523-68-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10523-68-9 ]

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Product Details of [ 10523-68-9 ]

CAS No. :10523-68-9 MDL No. :MFCD00074743
Formula : C10H18ClN Boiling Point : -
Linear Structure Formula :- InChI Key :WLDWDRZITJEWRJ-UHFFFAOYSA-N
M.W : 187.71 Pubchem ID :25331
Synonyms :

Calculated chemistry of [ 10523-68-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.51
TPSA : 26.02 ?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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.517 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.41 mg/ml ; 0.00218 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.12
Solubility : 14.3 mg/ml ; 0.076 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 10523-68-9 ]

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 [ 10523-68-9 ]

* 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 [ 10523-68-9 ]

[ 10523-68-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 126-83-0 ]
  • [ 10523-68-9 ]
  • 3-(2-adamantylamino)-2-hydroxy-1-propanesulfonic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% With sodium hydroxide; In 1,4-dioxane; water; at 80℃; for 5h; Preparation of 3-(2-adamantylamino)-2-hydroxy-1-propanesulfonic acid (Compound KJ); To an 80 C. solution of 2-adamantanamine hydrochloride (2.50 g, 13.3 mmol) and sodium hydroxide (586 mg, 14.6 mmol) in 1,4-dioxane (7 mL) and water (7 mL) was added via syringe pump (1 hour addition) a solution of 3-chloro-2-hydroxy-propane sulfonic acid, sodium salt (1.76 g, 8.9 mmol) in 1,4-dioxane (1 mL) and water (9 mL). The solution was stirred at 80 C. for an additional 4 hours. The reaction was cooled to room temperature. The solvent was evaporated under reduced pressure. The solid was suspended in EtOH (25 mL). The mixture was heated to reflux for 1 minute. The solid was removed by filtration. The pure product crystallized in the filtrate. The product was filtered, washed with EtOH (1×10 mL) and dried in vacuo. Yield: 30%. 1H NMR (D2O, 500 MHz) delta ppm 4.30 (m, 1H), 3.35 (m, 2H), 3.03 (m, 3H), 2.07 (m, 2H), 1.84 (m, 2H), 1.75 (m, 4H), 1.65 (d, 6H). 13C (D2O, 125 MHz) delta ppm 63.31, 55.03, 49.51, 36.51, 36.33, 36.26, 29.78, 29.23, 28.81, 26.63, 26.38. ES-MS 289 (M+1).
  • 2
  • [ 10523-68-9 ]
  • [ 2972-52-3 ]
  • [ 1191094-64-0 ]
YieldReaction ConditionsOperation in experiment
81% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at -10 - 0℃; N-adamantan-2-yl-2,4-dichloropyrimidine-5-carboxamide A suspension of 2-adamantanamine hydrochloride (1.776 g, 9.46 mmol) and N-ethyldiisopropylamine (3.27 mL, 18.92 mmol) in THF (10.00 mL) was added dropwise to a stirred solution of <strong>[2972-52-3]2,4-dichloropyrimidine-5-carbonyl chloride</strong> (2.00 g, 9.46 mmol) in dichloromethane (20 mL) at -10 C. under an atmosphere of nitrogen. The resulting solution was stirred at 0 C. for 1 hour. The reaction mixture was diluted with DCM (100 mL) and washed sequentially with 0.1M HCl (25 mL), saturated NaHCO3 (25 mL) and saturated brine (25 mL). The organic layer was dried over MgSO4, filtered and evaporated to afford crude product. The crude solid was triturated with isohexane to give a solid which was collected by filtration and dried under vacuum to give N-adamantan-2-yl-2,4-dichloropyrimidine-5-carboxamide (2.50 g, 81%) as a yellow powder. 1H NMR (400.13 MHz, DMSO-d6) δ 1.53 (2H, d), 1.71 (2H, s), 1.81 (5H, d), 1.85 (1H, s), 1.94-1.96 (3H, m), 2.00 (1H, s), 4.02-4.04 (1H, m), 8.56 (1H, d), 8.84-8.86 (1H, m) m/z (ESI+) (M+H)+=326; HPLC tR=2.65 min.
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