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[ CAS No. 2879-20-1 ] {[proInfo.proName]}

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Chemical Structure| 2879-20-1
Chemical Structure| 2879-20-1
Structure of 2879-20-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2879-20-1 ]

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Product Details of [ 2879-20-1 ]

CAS No. :2879-20-1 MDL No. :MFCD00006823
Formula : C10H10O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HGVWMTAIIYNQSI-UHFFFAOYSA-N
M.W : 178.18 Pubchem ID :76143
Synonyms :

Calculated chemistry of [ 2879-20-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.51
TPSA : 35.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 4.9 mg/ml ; 0.0275 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 24.7 mg/ml ; 0.139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.308 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 2879-20-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2879-20-1 ]

* 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 [ 2879-20-1 ]

[ 2879-20-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2879-20-1 ]
  • [ 110677-45-7 ]
  • [ 1367364-66-6 ]
YieldReaction ConditionsOperation in experiment
65% With sodium hydroxide; In ethanol; dichloromethane; water; at 20℃; The 534mg (3mmol) 6- acetyl-1,4-benzo-dioxane, 160mg (4mmol) of sodium hydroxide in 100mL single-neck flask, add 10 drops of water, 20mL ethanol and dissolved; the 813mg (3mmol) 4- (9- (9H-Carbazol-yl)) benzaldehyde was dissolved in 10mL of dichloromethane, ethanol and added dropwise to the mixture, stirred at room temperature overnight, filtered, ethanol, washed with petroleum ether, and dried to give a pale yellow solid (LJZ-5-32) 842mg the yield was 65%.
  • 2
  • [ 2879-20-1 ]
  • [ 2905-65-9 ]
  • 1-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% With sodium hydride; In dimethyl sulfoxide; mineral oil; Petroleum ether; at 15 - 20℃; for 24h;Inert atmosphere; The title compound was prepared according to the published protocol1. A 60 % suspension of sodium hydride in mineral oil (0.2 g, 5.0 mmol) was washed with petroleum benzin (20 ml) twice, anhydrous DMSO (4 ml) was added. After being stirred for 30 mm at room temperature under argon, the flask was cooled down to 15 00 and a solution of methyl3-chlorobenzoate (0.853 g, 5.0 mmol) and 1 -(2,3-dihydro-1 ,4-benzodioxin-6-yl)ethanone (0.712 g, 4.0 mmol) in DMSO (4 ml) was added dropwise. Upon completion of addition, the reaction mixture was stirred 24 h at room temperature, then poured slowly into crushed ice (50 g) containing 85 % phosphoric acid (1 ml). The resulting precipitate was collected by filtration, washed with water (50 ml) and air dried. The resulting crude product wasrecrystallized from methanol to provide sery595 (590 mg, 47 %) as a light-yellow powder.TLC (hexane:EtOAc, 3/1 v/v): RE = 0.53.1H NMR (400 MHz, DMSO-d6) 6 = 8.24 (t, J = 1.8 Hz, 1H), 8.10 (d, J = 7.8 Hz, 1H), 7.79-7.73(m, 2H), 7.69 (m, 1H), 7.58 (t, J 7.8 Hz, 1H), 7.32 (s, 1H), 7.02 (d, J = 8.3 Hz, 1H), 4.39-4.29 (m, 4H), (in 1H NMR spectrum 6.5% of diketone form is present).130 NMR (100.6 MHz, DMSO-d6) 6 = 186.2, 181.6, 148.1, 143.5, 136.6, 133.8, 132.4, 130.7,127.8, 126.9, 125.8, 121.7, 117.4, 116.7, 93.1, 64.6, 63.9.LC MS (RP18-100A, gradient 0% CH3CN/100% H20 - 100% CH3CN in 50 mm), RT 45.8 mm and mass 317.04 (100%), 318.99 (35%) ([M+H]).M.p. 106-1 07 C.
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