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[ CAS No. 491-37-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 491-37-2
Chemical Structure| 491-37-2
Structure of 491-37-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 491-37-2 ]

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Product Details of [ 491-37-2 ]

CAS No. :491-37-2 MDL No. :MFCD00006840
Formula : C9H8O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MSTDXOZUKAQDRL-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :68110
Synonyms :

Calculated chemistry of [ 491-37-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.01
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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.38 mg/ml ; 0.0093 mol/l
Class : Soluble
Log S (Ali) : -1.54
Solubility : 4.32 mg/ml ; 0.0291 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.216 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 491-37-2 ]

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

Application In Synthesis of [ 491-37-2 ]

* 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 [ 491-37-2 ]

[ 491-37-2 ] Synthesis Path-Downstream   1~10

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  • [ 493-08-3 ]
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  • [ 122-97-4 ]
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  • 4
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YieldReaction ConditionsOperation in experiment
Preparation Example 7 By the reaction and treatment in the same manner as in Preparation Example 5 using 4-chromanone (5.1 g) as a starting material, chroman-4-carboxylic acid (4.1 g) was obtained. melting point: 94.3?C
  • 6
  • [ 491-37-2 ]
  • [ 38222-83-2 ]
  • [ 461666-59-1 ]
YieldReaction ConditionsOperation in experiment
94% With trifluoromethanesulfonic acid anhydride; In hexane; dichloromethane; (34a) Trifluoromethanesulfonic anhydride (1.2 mL, 7.4 mmol)was added drop wise to a stirring solution of chroman-4-one (1.0 g, 6.7 mmol), 2,6-di-t-butyl-4-methyl pyridine (1.59 g, 7.7 mmol) in dichloromethane (40 mL), under nitrogen atmosphere. The reaction was heated to reflux for 2 h, allowed to cool to room temperature and was concentrated in vacuo to give a semi solid residue. This was treated with hexane and the solids were filtered off. The filtrate was concentrated to give 4-[(trifluoromethyl)sulfonyl]-2H-chromene (1.78 g, 94percent) as an orange oil.
  • 7
  • [ 80-65-9 ]
  • [ 491-37-2 ]
  • [ 7732-18-5 ]
  • [ 67863-81-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In ethanol; isopropyl alcohol; EXAMPLE I 3-[(4-Chromanylidene)amino]-2-oxazolidinone A 62-g (0.61 mole) portion of <strong>[80-65-9]3-amino-2-oxazolidinone</strong> was charged in a 500-ml, 3-necked flask equipped with a thermometer, stirrer and reflux condenser, and treated successively with 92 ml of H2 O, 8 ml of 10% HCl and 42 g (0.28 mole) of 4-chromanone in 200 ml ethanol. The reaction mixture was refluxed for 36 hr, stripped in vacuo to one-half volume and cooled in the refrigerator overnight. The slurry was filtered and the white crystalline solid washed with 50 ml of isopropanol then 200 ml of ether and dried. M.p. 105-108. Yield: 44 g (68%). The filtrate was extracted with 250 ml of CHCl3, and the CHCl3 extract dried over MgSO4, filtered, and stripped in vacuo.
With hydrogenchloride; In ethanol; isopropyl alcohol; A. 3-[(4-Chromanylidene)amino]-2-oxazolidinone A 62 g (0.61 mole) portion of <strong>[80-65-9]3-amino-2-oxazolidinone</strong> was charged in a 500 ml, 3-necked flask equipped with a thermometer, stirrer and reflux condenser, and treated successively with 92 ml of H2 O, 8 ml of 10% HCl and 42 g (0.28 mole) of 4-chromanone in 200 ml of ethanol. The reaction mixture was refluxed for 36 hrs., stripped in vacuo to one-half volume and cooled in the refrigerator overnight. The slurry was filtered and the white crystalline solid washed with 50 ml of isopropanol then 200 ml of ether and dried; m.p. 105-108. Yield: 44 g (68%). The filtrate was extracted with 250 ml of CHCl3, and the CHCl3 extract dried over MgSO4, filtered and stripped in vacuo.
  • 8
  • [ 491-37-2 ]
  • [ 18442-22-3 ]
YieldReaction ConditionsOperation in experiment
74% 7-Bromo-4-chromanone. Into a round bottom flask kept at 0 C., AlCl3 (0.533 g, 3.99 mmol) and, 5 mL of CH2Cl2 was added. The reaction system was put under nitrogen and stirred for about 7 minutes before adding 10 mL of a CH2Cl2 solution of 4-chromanone (0.296 g, 1.99 mmol). After the reaction mixture was stirred for 10 minutes, 10 mL of Br2 (0.352 g, 2.20 mmol) was added and, the reaction mixture was stirred at room temperature for an hour. At the end of this period of time, the reaction mixture was poured into 30 mL of ice-water and, the product was extracted 3 times from the aqueous phase with EtOAc. The resultant organic phase was washed once with brine and dried under Na2SO4. After the solvent was evaporated, the solid formed was filtered and dried to obtain 0.361 g (1.51 mmol) of the product (93% pure) in a 74% yield. 1H NMR (300 MHz, CDCl3, delta): 7.90 (dd, J=2.6, 0.3 ArH, 1H,), 7.47 (dd, J=8.8, 2.5, Ar, 1H,), 6.82 (dd, J=8.8, 0.2, Ar, 1H), 4.48 (t, J=6.5, C2, 2H), 2.75 (t, J=6.5, C2, 2H).
  • 10
  • [ 491-37-2 ]
  • [ 210488-55-4 ]
  • [ 188198-38-1 ]
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