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Chemical Structure| 69917-80-2 Chemical Structure| 69917-80-2

Structure of 69917-80-2

Chemical Structure| 69917-80-2

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CAS No.: 69917-80-2

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Product Details of [ 69917-80-2 ]

CAS No. :69917-80-2
Formula : C8H11NO2
M.W : 153.18
SMILES Code : O=C(OC)CCC1=CC=CN1
MDL No. :MFCD09841003
InChI Key :UBOXXEGSGUIRAJ-UHFFFAOYSA-N
Pubchem ID :14668764

Safety of [ 69917-80-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 69917-80-2 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

42.09 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.77
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.83
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.12
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.44
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.88
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.21

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.38
Solubility 6.31 mg/ml ; 0.0412 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.3
Solubility 7.74 mg/ml ; 0.0505 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.48
Solubility 0.511 mg/ml ; 0.00333 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.65 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

1.51

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   1~32

  • 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 ]
  • 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 ]
  • 16
  • [ 69917-80-2 ]
  • [ 120-21-8 ]
  • C27H35N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetic acid; In dichloromethane; at 20℃; for 24h;Inert atmosphere; Methyl 3-(1H-pyrrol-2-yl)propanoate 2b (250 mg, 1.6 mmol) and 4-diethylamino-benzaldehyde 3b (145 mg, 0.8 mmol) were dissolved in 150 mL dry CH2Cl2 (argon was bubbled through CH2Cl2 for 30 min) under argon atmosphere. One drop of TFA was added and the reaction mixture was stirred at room temperature for 24 h under argon. p-Chloranil (202 mg, 0.8 mmol) was added and stirring was continued for 30 min under argon. Then, triethylamine (2.0 mL) and BF3*OEt2 (2.0 mL) were added, and the reaction mixture was stirred at room temperature overnight under argon. The reaction mixture was washed with H2O (40 mL), brine (40 mL), dried over Na2SO4, filtered, and evaporated. The crude mixture was purified by column chromatography on SiO2 (Hexane: EtOAc = 6:1 ~ 3:1) to afford 4d (222 mg, 0.43 mmol, 53% yield) as a red solid.
  • 17
  • [ 69917-80-2 ]
  • [ 1451009-75-8 ]
  • 18
  • [ 69917-80-2 ]
  • [ 1451009-78-1 ]
  • 19
  • [ 69917-80-2 ]
  • [ 1451009-79-2 ]
  • 20
  • [ 69917-80-2 ]
  • [ 1451009-80-5 ]
  • [ 1451009-89-4 ]
  • 21
  • [ 69917-80-2 ]
  • [ 1451009-81-6 ]
  • 22
  • [ 69917-80-2 ]
  • [ 1451009-82-7 ]
  • 23
  • [ 69917-80-2 ]
  • [ 7699-48-1 ]
YieldReaction ConditionsOperation in experiment
100% With lithium aluminium tetrahydride; In diethyl ether; at 0 - 20℃;Inert atmosphere; A 0C solution of <strong>[69917-80-2]methyl 3-(1H-pyrrol-2-yl)propanoate</strong> 4 (2.64g, 17.5mmol) in Et2O (130mL) was treated by the slow addition of LiAlH4 (996mg, 26.3mmol). The resulting suspension was allowed to warm up to rt and stirred until completion as indicated by TLC analysis (16h). The reaction mixture was then quenched with the dropwise addition of 1M aq NaOH until pH neutral. The Et2O layer was decanted off, and the remaining aluminium salts were washed with Et2O (3×50mL). The combined organic phases were dried over Na2SO4, filtered and concentrated in vacuo to yield alcohol 5 (2.15g, quant.) as a clear oil, which required no further purification. 1H NMR (CDCl3, 400MHz) delta: 8.24 (1H, br s), 6.70-6.68 (1H, m), 6.15-6.13 (1H, m), 5.95-5.94 (1H, m), 3.73 (2H, t, J=5.9Hz), 2.75 (2H, t, J=7.3Hz), 2.72 (1H, br), 1.93-1.87 (2H, m). 13C NMR (CDCl3, 100MHz) delta: 131.8, 116.4, 108.3, 105.2, 62.3, 32.2, 24.2. The NMR data is in accordance with the literature.8
  • 24
  • [ 69917-80-2 ]
  • [ 1451009-76-9 ]
  • 25
  • [ 69917-80-2 ]
  • [ 1451009-77-0 ]
  • 26
  • [ 69917-80-2 ]
  • [ 1451009-83-8 ]
  • 27
  • [ 69917-80-2 ]
  • [ 1451009-84-9 ]
  • 28
  • [ 69917-80-2 ]
  • [ 1451009-85-0 ]
  • 29
  • [ 69917-80-2 ]
  • [ 1451009-86-1 ]
  • 30
  • [ 69917-80-2 ]
  • [ 1451009-87-2 ]
  • 31
  • [ 69917-80-2 ]
  • 3(E)-7-(3-azidopropyl)-5,5-difluoro-3-styryl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide [ No CAS ]
 

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Technical Information

Categories

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[ 69917-80-2 ]

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