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[ CAS No. 69716-04-7 ] {[proInfo.proName]}

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Chemical Structure| 69716-04-7
Chemical Structure| 69716-04-7
Structure of 69716-04-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 69716-04-7 ]

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Product Details of [ 69716-04-7 ]

CAS No. :69716-04-7 MDL No. :MFCD05273635
Formula : C10H8O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZEMXZWJZCWCPBM-UHFFFAOYSA-N
M.W : 192.17 Pubchem ID :2110915
Synonyms :

Calculated chemistry of [ 69716-04-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.78
TPSA : 70.67 ?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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.02 mg/ml ; 0.0053 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.581 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.618 mg/ml ; 0.00321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 69716-04-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 69716-04-7 ]

* 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 [ 69716-04-7 ]

[ 69716-04-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 69716-04-7 ]
  • [ 78603-91-5 ]
  • [ 1394138-47-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;dichloro [(+)-1,2-bis((2R,5R)-2,5-diisopropylphosphorano)benzene]ruthenium (II)-N,N-dimethylformamide complex; In methanol; at 35℃; under 7500.75 Torr; for 15h;Autoclave; Example 5Synthesis of [ (3S) -6-hydroxy-2, 3-dihydro-l-benzofuran-3- yl] acetic acid (S) -2-amino-l, 1-diphenylpropan-l-ol salt; [0396] [0397]( 6-Hydroxy-l-benzofuran-3-yl) acetic acid (25 g) ,dichloro[ (+)-l,2-bis( (2R, 5R)-2, 5- diisopropylphosphorano) benzene] ruthenium (II)-N,N- dimethylformamide complex (19.1 mg) and (S) -2-amino-l, .1- diphenylpropan-l-ol (29.5 g) were weighted in an autoclave and substituted with argon. Dehydrated methanol (250 mL) was added and the mixture was purged with hydrogen, pressurized under a hydrogen pressure (1.0 MPa) , and reacted at 35C for 15 hr.The reaction mixture was concentrated under reduced pressure, methanol (109 mL) and N, -dimethylformamide (27 mL) were added, and the mixture was dissolved by heating at 50C. Isopropyl ether (200 mL) was added dropwise at 60C, seed crystal was added, and isopropyl ether (369 mL) was added dropwise. The mixture was cooled to room temperature, stirred for 4 hr and stirred for 1 hr under ice-cooling, and the solid wascollected by filtration. The solid was dried at 60C under reduced pressure to give the title compound (38.98 g) . 99.8%de. XH NMR (500 MHz, DMSO-d6) : delta 0.85-0.92 (m, 1H) , 2.36 (dd,J=14.19 Hz), 2.59 (dd, J=16.24, 2.68 Hz, 1H) , 3.55-3.65 (m, 1H), 4.13 (dd, J=8.83 Hz, 1H) , 4.64 (t, J=8.83 Hz, 1H) , 6.16 (d, J=2.21 Hz, 1H) , 6.23 (dd, J=8.20, 2.21 Hz, 1H) , 6.93-7.00 (m, 1H), 7.09-7.21 (m, 2H) , 7.22-7.35 (m, 4H) , 7.51 (d, J=7.57 Hz, 2H) , 7.63 (dd, J=8.20 Hz, 2H)(high performance liquid chromatography conditions)column: CHIRALPAK AD-H (manufactured by DAICEL CHEMICALINDUSTRIES, LTD.)mobile phase: normal hexane/ethanol/trifluoroacetic acid (volume ratio: 90/10/0.1)flow rate: 1.0 mL/mindetection: UV 220 nmtemperature: 30C
  • 2
  • [ 69716-04-7 ]
  • [ 78603-91-5 ]
  • [ 1394138-48-7 ]
YieldReaction ConditionsOperation in experiment
In ethyl acetate; at 60℃; for 1h; Reference Example 3Synthesis of ( 6-hydroxy-l-benzofuran-3-yl) acetic acid (S)-2- amino-1, 1-diphenylpropan-l-ol salt; 0399][0400]( 6-Hydroxy-l-benzofuran-3-yl) acetic acid (25.00 g) and (S) -2-amino-l, 1-diphenylpropan-l-ol (29.57 g) were added to ethyl acetate (175 mL) , and the mixture was dissolved by stirring at 60C. After allowing to cool to room temperature, isopropyl ether (200 mL) was added, and the mixture wasstirred for 1 hr. The solid was collected by filtration, and washed with a mixed solvent (1:1, 100 mL) of ethyl acetate- isopropyl ether. The solid was dried under reduced pressure at 50C to give the title compound (53.81 g) .? NMR (500 MHz, DMSO-d6) : delta 0.86 (d, J=5.67 Hz, 3H) , 3.51(br.s., 2H) , 4.06-4.16 (m, 1H) , 6.72 (dd, J=8.35, 2.05 Hz, 1H) , 6.86 (d, J=1.89 Hz, 1H) , 7.10-7.15 (m, 2H) , 7.15-7.37 (m, 5H) , 7.49 (dd, J=8.35, 1.42 Hz, 2H) , 7.58-7.65 (m,3H)
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