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[ CAS No. 113826-06-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 113826-06-5
Chemical Structure| 113826-06-5
Structure of 113826-06-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 113826-06-5 ]

CAS No. :113826-06-5 MDL No. :MFCD00010834
Formula : C10H12O4S Boiling Point : -
Linear Structure Formula :- InChI Key :NOQXXYIGRPAZJC-SECBINFHSA-N
M.W : 228.26 Pubchem ID :154187
Synonyms :

Calculated chemistry of [ 113826-06-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.17
TPSA : 64.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 2.25 mg/ml ; 0.00988 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.88 mg/ml ; 0.00824 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.273 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.26

Safety of [ 113826-06-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P273-P280-P302+P352-P305+P351+P338+P310-P308+P313 UN#:3077
Hazard Statements:H317-H318-H341-H350-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 113826-06-5 ]

* 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 [ 113826-06-5 ]

[ 113826-06-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 60827-45-4 ]
  • [ 107-06-2 ]
  • [ 98-59-9 ]
  • [ 113826-06-5 ]
YieldReaction ConditionsOperation in experiment
70% With hydrogenchloride; N,N-dimethylamino-pyridine; potassium carbonate; triethylamine; In water; Comparative Example 3 To a suspension of 37.5 g of potassium carbonate (0.27 mol) and 250 ml of 1,2-dichloroethane, was added dropwise at 24-28 C. 20 g of (S)-3-chloro-1,2-propanediol (0.18 mol) (optical purity: 98.9% ee). After finishing the addition, the solution was stirred for 26 hours and cooled. To the reaction solution were added dropwise under stirring at 5-10 C. 20.1 g of triethylamine (0.2 mol) and 0.4 g of N,N-dimethylaminopyridine (0.0033 mol) and 34.5 g of p-toluenesulfonyl chloride (0.18 ml) in order. After finishing the addition the mixture was stirred for 3 hours and the resulting salt was dissolved by adding 150 ml of 3% hydrochloric acid. The organic layer was washed with 150 ml of 1% hydrochloric acid and 150 ml of water. The excess solvent was removed under vacuo. The chemical purity and optical purity at that time were 93.7%, 96.6% ee respectively. The residue was recrystallized from isopropyl alcohol/hexane=1/1 (V/V) to give 28.9 g of (S)-glycidyl tosylate (yield 70%). Chemical purity: 98.3%, optical purity: 97.5% ee
  • 2
  • [ 113826-06-5 ]
  • [ 186590-01-2 ]
  • [ 1323276-82-9 ]
  • 3
  • [ 30992-63-3 ]
  • [ 113826-06-5 ]
  • 1-[5-benzyloxy-2-((S)-1-oxiranylmethoxy)phenyl]ethanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
85.7% With potassium carbonate; In N,N-dimethyl-formamide; at 20 - 80℃; for 6h;Inert atmosphere; To a solution 1-(5-benzyloxy-2-hydroxy-phenyl)-ethanone (40 g, 165 mmol) in DMF (400 ml.) was added K2CO3 (86 g, 190 mmol) and followed by (S)-oxiran-2-yl methyl 4- methylbenzenesulfonate (37.7 g, 165 mmol) slowly at room temperature. The mixture was stirred at 80 C for 6 h under an atmosphere of nitrogen. The reaction mixture was diluted with water (500 ml.) and extracted with EtOAc (2 x 200 ml_). The combined organic layer was washed with water (300 ml.) and brine (300 mL), dried (Na2S04) and concentrated under reduced pressure. Purification by column chromatography afforded 1-[5-benzyloxy-2-((S)-1- oxiranylmethoxy)-phenyl]-ethanone as a pale yellow solid (42 g, 140 mMol, 85.7 %). AnalpH2_MeCN_UPLC_4min; Rt: 2.15 min, m/z 299.4 [M+H]+ 1H NMR (400 MHz, CDCIs) d 2.66 (s, 3 H), 2.74-2.76 (m, 1 H), 2.91-2.93 (m, 1 H), 3.35-3.39 (m, 1 H), 3.93-3.98 (m, 1 H), 4.30-4.33 (m, 1 H), 5.04 (s, 2H), 6.90 (d, J = 9.2 Hz, 1 H), 7.06- 7.09 (m, 1 H), 7.30-7.43 (m, 6 H).
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