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[ CAS No. 196799-45-8 ] {[proInfo.proName]}

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Chemical Structure| 196799-45-8
Chemical Structure| 196799-45-8
Structure of 196799-45-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 196799-45-8 ]

CAS No. :196799-45-8 MDL No. :MFCD06200853
Formula : C9H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CLXXUGOCVBQNAI-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :2795018
Synonyms :

Calculated chemistry of [ 196799-45-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.17
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) : 1.77
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 2.65
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) : -1.97
Solubility : 1.58 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 4.22 mg/ml ; 0.0285 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.358 mg/ml ; 0.00242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 196799-45-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 196799-45-8 ]

* 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 [ 196799-45-8 ]

[ 196799-45-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 35700-40-4 ]
  • [ 128625-52-5 ]
  • [ 4490-81-7 ]
  • [ 196799-45-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; dmap; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; EXAMPLE 206 STR276 2,3-Dihydrobenzofuran-7-carboxaldehyde A solution of 2,3-dihydrobenzofuran-7-carboxylic acid (1.0 g, 6.09 mmol, 1.0 equiv.), dimethylmethoxyamine hydrochloride (654 mg, 6.7 mmol, 1.1 equiv.), diisopropylethylamine (DIEA) (2.35 ml, 13.4 mmol, 2.2 equiv.), benzotriazole-1-yl-oxy-tris-pyrrolidino-phosphonium hexafluorophosphate (PyBOP) (3.48 g, 6.7 mmol, 1.1 equiv.) and 4-dimethylaminopyridine (DMAP) (74 mg, 0.67 mmol, 0.1 equiv.) in anhydrous THF (20 ml) was stirred for 18 hr under argon. The reaction mixture was then diluted with EtOAc (100 ml) and washed with aqueous sat. NaHCO3 (2*150 ml) and aqueous 1N HCl (2*150 ml), the oragnic layer was dried over MgSO4, filtered and solvent removed. yield: 1.06 mg, 84%. LS-MS calcd 207, found 208.
  • 2
  • [ 35700-40-4 ]
  • [ 79-22-1 ]
  • [ 196799-45-8 ]
YieldReaction ConditionsOperation in experiment
With sodium tetrahydroborate; triethanolamine; 4,5-dichloro-1-phenylpyridazin-6-one; In tetrahydrofuran; water; ethyl acetate; Preparation of 2,3-dihydrobenzofuran-7-carbaldehyde 2,3-Dihydrobenzofuran-7-carboxylic acid (820 mg, 5 mmol) was dissolved in THF (10 mL). To the solution was added TEA (0.7 mL, 5 mmol) and methylchloroformate (0.43 mL, 5 mmol). The solution was stirred for 0.5 hr. The white precipitates were removed by filtration, the filtrate was added to a solution of NaBH4 (437 mg, 12.5 mmol) in H2O (5 mL). The resulting solution was stirred overnight. The reaction mixture was neutralized with 2 M aqueous HCl solution and then extracted with EtOAc. The organic layer was washed with brine, dried over anhydrous Na2SO4 and concentrated in vacuo. The crude alcohol was dissolved in DGM. To the solution was added PCC (1.83 g, 7.5 mmol). The mixture was stirred for 2 hrs at room temperature and diluted with diethyl ether, then ether layers were decanted. Combined organic layer was filtered though a layer of Celite. The filtrate was concentrated to give crude product. The crude was purified from column with 10% EtOAc/hexane to afford 450 mg of 2,3-dihydrobenzofuran-7-carbaldehyde as a slightly yellow solid. HPLC 4.3 min.
  • 3
  • [ 35700-40-4 ]
  • [ 196799-45-8 ]
  • 4
  • [ 68-12-2 ]
  • [ 206347-30-0 ]
  • [ 196799-45-8 ]
YieldReaction ConditionsOperation in experiment
94% 7-Bromo-2,3-dihydrobenzofuran (74A) under nitrogen protection(2.0g, 10.05mmol) dissolved in tetrahydrofuran(20 mL), cooled to -78 C, n-butyl lithium (4.5 mL, 11.05 mmol)Add dropwise to the reaction, and add the stirring reaction for 0.5 hours.Further, N,N-dimethylformamide (1.1 g, 15.07 mmol) was added dropwise to the reaction.Continue to react for 1 hour. The reaction solution was quenched with saturated aqueous ammonium chloride (50 mL).The aqueous phase was extracted with ethyl acetate (30 mL×3).Wash with saturated sodium chloride solution (50 mL), dry over anhydrous sodiumAfter the filtrate is concentrated, the crude product is subjected to column chromatography.(Petroleum ether/ethyl acetate (v/v) = 10:1 to 4:1) to give an oily liquid 2,3-dihydrobenzofuran-7-carbaldehyde (74B)(1.4 g, yield: 94%).
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