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[ CAS No. 327183-32-4 ] {[proInfo.proName]}

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Chemical Structure| 327183-32-4
Chemical Structure| 327183-32-4
Structure of 327183-32-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 327183-32-4 ]

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Product Details of [ 327183-32-4 ]

CAS No. :327183-32-4 MDL No. :MFCD12198125
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYKTXRDSAFQAAM-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :22265336
Synonyms :

Calculated chemistry of [ 327183-32-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.98
TPSA : 26.3 ?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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.908 mg/ml ; 0.0056 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 1.95 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.201 mg/ml ; 0.00124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 327183-32-4 ]

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

Application In Synthesis of [ 327183-32-4 ]

* 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 [ 327183-32-4 ]

[ 327183-32-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 1001671-65-3 ]
  • [ 68-12-2 ]
  • [ 327183-32-4 ]
  • 2
  • [ 327183-32-4 ]
  • [ 19493-09-5 ]
  • 8-vinyl-3,4-dihydro-2H-1-benzopyran [ No CAS ]
  • 3
  • [ 608-33-3 ]
  • [ 327183-32-4 ]
  • 5
  • [ 493-08-3 ]
  • [ 327183-32-4 ]
  • 8-chromanylacetic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With n-butyllithium; In tetrahydrofuran; N-methyl-acetamide; 8-Chromanylacetic acid can be prepared in three stages from chroman, with an overall yield of 60%, as illustrated by Synth. Comm., 12, 763-70 (1982). On treatment with n-butyllithium and then with dimethylformamide in tetrahydrofuran, chroman results in 8-chromanal, which is then treated with trimethylsilyl cyanide in the presence of zinc iodide in dichloromethane.
  • 6
  • [ 67-56-1 ]
  • [ 637-81-0 ]
  • [ 327183-32-4 ]
  • [ 124-41-4 ]
  • C13H13N3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% In tetrahydrofuran; at -20 - 5℃; for 5.5h; Step C - Synthesis of Compound 21 D; To a solution of compound 21C (25.89 mmol) in 10 mL of methanol and 10 mL of THF at 0 0C was added a solution of ethyl azido acetate (10.0g, 77.69 mmol) in 10 mL of methanol. The reaction was cooled to -20 C, and a solution of freshly prepared sodium methoxide in methanol (prepared by dissolving 1.78 g sodium in 80 mL of methanol) was added dropwise (the internal temperature was kept below 5C). The reaction mixture was stirred at approximately 5 C for 0.5 hours, and then stirred at 0 C for 5 hours. The reaction was quenched with aqueous saturated ammonium chloride solution (20 mL), then ethyl acetate (400 mL) and water (80 mL) were added, and the layers separated. The organic layer was <n="147"/>washed with brine (80 mL), dried over magnesium sulfate, filtered and concentrated in vacuo. The crude product obtained was purified on a Biotage 75-M column (gradient: 0 to 25% ethyl acetate in hexanes) to provide compound 21D (2.68 g, 41 %). 1H NMR (400 MHz, CDC13):5 8.00 (d, J= 8.1 Hz, IH), 7.35 (s, IH), 7.02 (d, J= 8.1 Hz, IH), 6.86 (t, J= 7.7 Hz, IH), 4.25 (t, J= 5.1 Hz, 2H), 3.81 (s, 3H), 2.79 (t, J= 6.2 Hz, 2H), 2.03 - 1.97 (m, 2H).
  • 7
  • [ 68-12-2 ]
  • [ 206347-33-3 ]
  • [ 327183-32-4 ]
YieldReaction ConditionsOperation in experiment
88% Step B - Synthesis of Compound 21 C; To a solution of compound 21B (10.9 g, 29.23 mmol) in dry THF (240 mL) and hexanes (40 mL) under anhydrous atmosphere at -78 0C, was added n-butyl lithium (20 mL of a 2.5M solution in toluene) dropwise. During the addition, the internal temperature of the solution was kept below 5 0C. The reaction mixture was stirred at approx. 5 C for 4 hours before a slow addition of additional n-butyl lithium (5.8 mL of a 2.5M solution in toluene diluted into 20 ml hexanes). The resulting mixture was stirred at 5 0C for 0.5 hours, followed by an addition of a solution of dimethyl formamide (3.38 mL, 43.84 mmol) in 10 mL of THF. The reaction mixture was stirred at 5 C for 10 minutes, then was warmed to room temperature and stirred for an additional 0.5 hours, and quenched with aqueous 1 N HCl solution (100 mL). The layers were separated, and the aqueous layer was extracted with ether (3 x 200 mL). The combined organic layers were washed with brine (100 mL), dried over magnesium sulfate, filtered and concentrated in vacuo. The resulting residue was purified by column chromatography using a Biotage 75-M silica gel column (gradient: 0 to 20 % ethyl acetate in hexanes) to provide compound 21C (4.20 g, 88 %). 1H NMR (400 MHz, CDC13): delta 10.41 (s, IH), 7.64 & 7.63 (dd, J= 1.5 Hz, 8.1 Hz, IH), 7.25 (d, J= 5.13 Hz, IH), 6.89 (t, J= 7.3 Hz, IH), 4.30 (t, J= 5.1 Hz, 2H), 2.83 (t, J= 6.2 Hz, 2H), 2.09 - 2.03 (m, 2H).
  • 8
  • [ 327183-32-4 ]
  • C31H36Cl2N2ORu [ No CAS ]
  • 9
  • [ 327183-32-4 ]
  • [ 1779-49-3 ]
  • 8-vinyl-3,4-dihydro-2H-1-benzopyran [ No CAS ]
  • 10
  • [ 327183-32-4 ]
  • [ 75-64-9 ]
  • N-(chroman-8-ylmethylene)tert-butylamine [ No CAS ]
  • 11
  • [ 327183-32-4 ]
  • 6-(3-hydroxypropyl)biphenyl-2-carbaldehyde [ No CAS ]
  • 12
  • [ 327183-32-4 ]
  • 6-(3-hydroxypropyl)-4'-methylbiphenyl-2-carbaldehyde [ No CAS ]
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