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[ CAS No. 63128-51-8 ] {[proInfo.proName]}

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Chemical Structure| 63128-51-8
Chemical Structure| 63128-51-8
Structure of 63128-51-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 63128-51-8 ]

CAS No. :63128-51-8 MDL No. :MFCD09759103
Formula : C9H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :VZHNAVSRNGLHRD-UHFFFAOYSA-N
M.W : 188.22 Pubchem ID :11424021
Synonyms :

Calculated chemistry of [ 63128-51-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.47
TPSA : 63.6 ?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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.17
Solubility : 12.7 mg/ml ; 0.0673 mol/l
Class : Very soluble
Log S (Ali) : -1.81
Solubility : 2.91 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.37
Solubility : 8.03 mg/ml ; 0.0427 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 63128-51-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338 UN#:3265
Hazard Statements:H318 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 63128-51-8 ]

* 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 [ 63128-51-8 ]

[ 63128-51-8 ] Synthesis Path-Downstream   1~14

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  • [ 110-94-1 ]
  • [ 115-11-7 ]
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  • [ 64-69-7 ]
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  • [ 108-55-4 ]
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YieldReaction ConditionsOperation in experiment
46% With zinc(II) chloride; at 60℃;Inert atmosphere; ZnCl2 (4.77 mmol, 0.65 g) and glutaric anhydride (30.93 mmol, 3.53 g) were added to dried and freshly distilled tert-butyl alcohol (186 mmol, 17.8 mL) under an argon atmosphere. The reaction mixture was stirred at 60C overnight and then poured into saturated aqueous solution of NaHCO3 (60 mL) and washed with CH2Cl2 (2x40 mL). The aqueous phase was acidified with conc. H2SO4 (pH = 1) and extracted with CH2Cl2 (3 x 50 mL). The combined organic phases were washed with brine (15 mL), dried over Na2SO4 and concentrated give 5-tert-butoxy-5-oxopentanoic acid (2.67 g, 46%) as a colourless oil; 1H NMR (CDCl3): delta = 1.45 (s, 3H), 1.92 (m, 2H), 2.31 (t, J = 7.5 Hz, 2H), 2.42 (t, J = 7.5 Hz, 2H).
27% With dmap; 1-hydroxy-pyrrolidine-2,5-dione; triethylamine; In toluene; at 20℃; for 8.5h; A mixture of glutaric anhydride (10 g, 87.6 mmol), N-hydroxysuccinimide (3 g, 2.1 mmol), 4-dimethylaminopyridine (1.07 g, 8.8 mmol), anhydrous tert-butanol (24 mL, 262 mmol), and triethylamine (3.6 mL, 25.8 mmol) in dry toluene was mixed at room temperature for 30 min, then boiled for 8 hours, and allowed to stand over night at room temperature. The mixture was diluted with ethyl acetate (250 mL), washed with a 10% solution of citric acid (3×100 mL), then with a saturated salt solution (2×50 mL), and dried over anhydrous sodium sulfate, and the solvent was removed under vacuum. The product was isolated by flash chromatography on silica gel with an elution mixture of ethyl acetate-hexane (1:1). The yield of ether (1) in the form of colorless oil was 4.5 g (27%), [M+H]+=187.49.
  • 5
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  • [ 6638-79-5 ]
  • [ 192123-40-3 ]
YieldReaction ConditionsOperation in experiment
95% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 2h; EXAMPLE 40; Weinreb amide S2[00250] Weinreb amide S2: Prepared by a modification of a literature method. The starting carboxylic acid Sl (4.4 g, 23.4 mmol) was dissolved in CH2Cl2 (100 mL). N,O- dimethylhydroxylamineetaCl (2.51 g, 25.7 mmol), 1-hydroxybenzotriazole hydrate (3.93 g, <n="53"/>25.7 mmol), diisopropylethylamine (9.0 mL, 51.7 mmol), and EDCetaC1 (4.93 g, 25.7 mmol) were added sequentially to the reaction mixture. The solution was allowed to stir at room temperature for 2 h and then concentrated under vacuum to remove most of the CH2CI2. The crude material was diluted with EtOAc (300 mL), and washed successively with 5% aqueous NaHSO4 (3x), 5% aqueous NaHCtheta3 (3x), and brine. The organic layer was dried over MgSO4, filtered and concentrated to afford 5.14 g (95% yield) of the product as a pale yellow oil which was used without further purification. TLC Rf = 0.44 (EtOAc/hexanes, v/v, 1:2). 1HNMR (300MHz, CDCl3) delta 3.68 (s, 3H), 3.18 (s, 3H), 2.48 (t, J= 7.4 Hz, 2H), 2.30 (t, J = 7.4 Hz, 2H), 1.92 (m, 2H), 1.45 (s, 9H), FIG. 57. 13CNMR (75 MHz, CDCl3) delta 174.0, 172.7, 80.2, 77.5, 61.3, 35.0, 32.3, 31.0, 28.2, 20.2, FIG. 58. ESI-TOF-MS: [M+H]+ calculated 232.2, found 232.4.
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  • [ 43052-39-7 ]
  • alkali [ No CAS ]
  • aqueous dioxane [ No CAS ]
  • [ 63128-51-8 ]
  • 10
  • di-<i>tert</i>-butyl glutarate [ No CAS ]
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  • [ 191090-32-1 ]
  • [ 637337-54-3 ]
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  • [ 41355-50-4 ]
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  • [ 902760-42-3 ]
  • 13
  • [ 53715-97-2 ]
  • [ 75-65-0 ]
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YieldReaction ConditionsOperation in experiment
27% With dmap; 1-hydroxy-pyrrolidine-2,5-dione; triethylamine; In toluene; at 115℃; for 16h; EXAMPLE 39; Carboxylic acid SlO O>k O ^ ^ OH S1[00248] Carboxylic acid Sl: Prepared as previously described in the literature. Glutaric anhydride (10.0 g, 87.6 mmol) was weighed into a dry flask and purged with N2. Dry toluene (50 mL) was added followed by N-hydroxysuccinimide (3.0 g, 26.1 mmol), 4- dimethylaminopyridine (1.07 g, 8.8 mmol), anhydrous tert-butanol (24.3 mL, 262.3 mmol), and triethylamine (3.6 ml, 25.8 mmol). The flask was fitted with a reflux condenser, heated to 115C, and allowed to stir for 16 h under N2. The solution was cooled to room temperature, diluted with 300 mL EtOAc, and washed with 5% aqueous NaHSO4 (3x) followed by brine. The organic layer was dried over MgSO4, filtered and concentrated. The crude material was purified by chromatography eluting with 1: 1 hexanes/EtOAc to yield 4.48 g (27% yield) of the product as a colorless oil. TLC Rf = 0.34 (EtOAc/hexanes, v/v, 1 : 1). 1HNMR (300MHz, CDCl3): delta 10.83 (br s, IH), 2.42 (t, J= 7.4 Hz, 2H), 2.31 (t, J= 2.31 Hz, 2H), 1.92 (m, 2H), 1.45 (s, 9H). FIG. 55. 13CNMR (75 MHz, CDCl3): delta 179.2, 172.3, 80.5, 34.4, 33.0, 28.0, 20.0. FIG. 56. ESI-TOF-MS: [M-H]" calculated 187.1, found 187.4.
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  • C25H33NO3 [ No CAS ]
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