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[ CAS No. 69917-80-2 ] {[proInfo.proName]}

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Chemical Structure| 69917-80-2
Chemical Structure| 69917-80-2
Structure of 69917-80-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 69917-80-2 ]

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Product Details of [ 69917-80-2 ]

CAS No. :69917-80-2 MDL No. :MFCD09841003
Formula : C8H11NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UBOXXEGSGUIRAJ-UHFFFAOYSA-N
M.W : 153.18 Pubchem ID :14668764
Synonyms :

Calculated chemistry of [ 69917-80-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.46
TPSA : 42.09 ?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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.38
Solubility : 6.31 mg/ml ; 0.0412 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 7.74 mg/ml ; 0.0505 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.511 mg/ml ; 0.00333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 69917-80-2 ]

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

Application In Synthesis of [ 69917-80-2 ]

* 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 [ 69917-80-2 ]

[ 69917-80-2 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 186581-53-3 ]
  • [ 408309-29-5 ]
  • [ 69917-80-2 ]
  • 2
  • 7-Azido-6-methoxy-4-oxo-heptanoic acid methyl ester [ No CAS ]
  • [ 69917-80-2 ]
  • 3
  • [ 69917-80-2 ]
  • [ 55490-38-5 ]
  • 4
  • [ 49616-56-0 ]
  • [ 69917-80-2 ]
YieldReaction ConditionsOperation in experiment
82% With palladium on activated charcoal; hydrogen; In methanol; (0071) The BODIPY acid 11, used for preparing the azole fluorescent probes, was synthesized depicted in Scheme 2, following the procedure disclosed in Vanessa Saura et al. (2017).
5 g With palladium 10% on activated carbon; hydrogen; In methanol; at 18℃; under 2585.81 Torr; for 10h;Inert atmosphere; [0278] To a solution of compound 15.6 (8.60 g, 56.89 mmol, 1.00 eq) m MeOH (100.00 mL) was added Pd-C (10%, 0.9 g) under N2. The suspension was degassed under vacuum and purged with H2 several times. The mixture was stirred under H2 (50psi) at 18C for 10 hours. The reaction mixture was filtered and concentrated under reduced pressure to give a residue. The residue was purified by column chromatography (S1O2, petroleum ether/ethyl acetate=5: l) to afford compound 15.5 (5.00 g, 32.64 mmol, 57.37% yield) as a colorless oil.
YieldReaction ConditionsOperation in experiment
5.10 g (82%) The reaction mixture was filtered through a diatomaceous earth pad and the filtrate was concentrated under vacuum to give 5.10 g (82%) of compound 31 as a pale yellow oil.
  • 8
  • [ 69917-80-2 ]
  • 3-(5-formyl-1H-pyrrol-2-yl)propionic acid methyl ester [ No CAS ]
  • [ 10087-64-6 ]
YieldReaction ConditionsOperation in experiment
The 2,2'-bipyrrole is prepared as described in Rappaport et al., J. AM. CHEM. SOC., 84, 2178 (1962). The 2-(2-methoxycarbonylethyl)-5-formylpyrrole is prepared from 2-(2-methoxycarbonylethyl)pyrrole by the Vilsmeier-Haack formylation according to ORG. SYNTH. COLL. Vol. IV, p 831.
  • 9
  • [ 1017802-42-4 ]
  • [ 69917-80-2 ]
  • 11
  • 5-(4-methoxyphenyl)-1H-pyrrole-2-carbaldehyde [ No CAS ]
  • [ 69917-80-2 ]
  • methyl 3-[4,4-difluoro-5-(4-methoxyphenyl)-4-bora-3a,4a-diaza-s-indacene-3-yl]propionate [ No CAS ]
  • 12
  • [ 2199-58-8 ]
  • [ 69917-80-2 ]
  • methyl 3-(5,5-difluoro-7,9-dimethyl-5H-4λ4,5λ4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
50.05% [0279] To a mixture of compound 15.5 (3.00 g, 19.58 mmol, 1 .00 eq) and compound 15.4 (2.65 g, 21.54 mmol, 1.10 eq) in DCM (60.00 mL) was added PGCL (3.30 g, 21.54 mmol, 2.00 iriL, 1.10 eq) in one portion at 18C under N2. The mixture was stirred at 18 C for 10 hours, followed by addition of BF3 Et20 (1 1.12 g, 78.32 mmol, 9.67 mL, 4.00 eq) and DIEA (10.63 g, 82.24 mmol, 14.36 mL, 4.20 eq) dropwise at 18 C. The mixture was stirred at 18 C for 10 hours. The reaction mixture was filtered, diluted with H20 (50 mL), and extracted with DCM (3 x 50 mL). The combined organic layers were washed with brine (100 mL), dried over Na2S04, filtered, and concentrated under reduced pressure to give a residue. The residue was purified by column chromatography (S1O2, petroleum ether/ethyl acetate=l :4) to afford compound 15.3 (3.00 g, 9.80 mmol, 50.05% yield) as a red solid.
  • 13
  • [ 32585-91-4 ]
  • [ 69917-80-2 ]
YieldReaction ConditionsOperation in experiment
100% With palladium on activated charcoal; hydrogen; In methanol; at 20℃; for 16h; A solution of (E)-methyl 3-(1H-pyrrol-2-yl)acrylate 3 (3.15g, 21.1mmol) in MeOH (160mL) was placed under at atmosphere of argon. Pd/C (246mg, 10%) was added, followed by replacement of the argon with a hydrogen atmosphere. The reaction was then stirred at rt until completion as indicated by TLC analysis (16h). The crude mixture was filtered over a bed of Celite, and the Celite plug was eluted a further aliquot of MeOH (50mL). The combined MeOH washes were then concentrated in vacuo to afford ester 4 (3.13g, 100%) as a pale yellow oil, which required no further purification. The NMR data obtained for ester 4 is in accordance with the literature. 1H NMR (CDCl3, 400MHz) delta: 8.53 (1H, br s), 6.69-6.68 (1H, m), 6.13-6.10 (1H, m), 5.94-5.93 (1H, m), 3.71 (3H, s), 2.93 (2H, t, J=6.6Hz), 2.66 (2H, t, J=6.6Hz). 13C NMR (CDCl3, 100MHz) delta: 174.5, 130.9, 116.8, 108.0, 105.5, 51.8, 34.4, 22.5.
  • 14
  • [ 69917-80-2 ]
  • [ 1313876-81-1 ]
  • 15
  • [ 69917-80-2 ]
  • C27H33N3O4 [ No CAS ]
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