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Chemical Structure| 574-98-1 Chemical Structure| 574-98-1

Structure of 574-98-1

Chemical Structure| 574-98-1

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CAS No.: 574-98-1

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Product Details of [ 574-98-1 ]

CAS No. :574-98-1
Formula : C10H8BrNO2
M.W : 254.08
SMILES Code : O=C(N1CCBr)C2=CC=CC=C2C1=O
MDL No. :MFCD00005902
InChI Key :CHZXTOCAICMPQR-UHFFFAOYSA-N
Pubchem ID :11325

Safety of [ 574-98-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501

Computational Chemistry of [ 574-98-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 14
Num. arom. heavy atoms 6
Fraction Csp3 0.2
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 59.4
TPSA ?

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

37.38 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.98
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

2.25
Log Po/w (WLOGP)?

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

1.3
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.

2.3
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

2.26
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.02

Water Solubility

Log S (ESOL):?

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

-3.02
Solubility 0.244 mg/ml ; 0.00096 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-2.67
Solubility 0.542 mg/ml ; 0.00213 mol/l
Class?

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

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

-3.73
Solubility 0.0475 mg/ml ; 0.000187 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

 Yes
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.

-6.25 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

 0.0
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

2.0 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<0.0
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)

 1.62

Application In Synthesis of [ 574-98-1 ]

* 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 [ 574-98-1 ]

[ 574-98-1 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 574-98-1 ]
  • [ 95445-79-7 ]
  • [ 3485-84-5 ]
  • [ 89634-75-3 ]
  • [ 117751-90-3 ]
  • [ 117752-00-8 ]
  • 2
  • [ 574-98-1 ]
  • [ 95445-79-7 ]
  • [ 3485-84-5 ]
  • [ 89634-75-3 ]
  • [ 117751-90-3 ]
  • [ 117752-01-9 ]
  • 3
  • [ 574-98-1 ]
  • [ 127561-18-6 ]
  • [ 139722-72-8 ]
YieldReaction ConditionsOperation in experiment
33% With sodium carbonate; In dichloromethane; b. A mixture of 69.3 g of <strong>[127561-18-6]1-[6-(trifluoromethyl)-2-pyridinyl]piperazine</strong>, and 129.6 g of N-(2-bromoethyl)phthalimide and 57.2 g of sodium carbonate is heated at reflux for 23 hours. The resulting precipitate is filtered off and the ethanol evaporated. The concentrate is dissolved in dichloromethane, washed with water, dried over magnesium sulfate, and evaporated. The resulting precipitate is recrystallized from isopropanol to give 39.5 g of 2-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]ethyl]-1H-isoindole-1,3-dione (yield 33%).
  • 4
  • [ 6971-44-4 ]
  • [ 574-98-1 ]
  • [ 903880-36-4 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 16h; Step II: Preparation of 2-[2-(methylpyridin-4-ylmethylamino) ethylisoindole-l,3-dione; Potassium carbonate (55.2 mmol) and 2-bromoethylfthalimide (66.2 mmol) was added to a solution of N* l*-pyridin-4-yl-methylethane-l, 2-diamine (55.2 mmol) in EPO <DP n="82"/>dimethylformamide (50 mL). The reaction mixture was heated to 800C and stirred for about 16 hours. The reaction mixture was cooled to ambient temperature, poured into water and extracted with dichloromethane. The organic layer was washed with water, dried over anhydrous sodium sulfate and concentrated under reduced pressure to yield the title product.
  • 5
  • [ 574-98-1 ]
  • [ 145091-87-8 ]
  • [ 1608125-62-7 ]
YieldReaction ConditionsOperation in experiment
24% In 1,4-dioxane; at 180℃; for 1h;Microwave irradiation; Compound 42 (500 mg, 5.10 mmol) and N-(2-bromoethyl)-phthalimide (1.29 g, 5.58 mmol) were suspended in 1,4-dioxane (3 mL) in a microwave reaction vial containing a Teflon stir bar. The vial was capped and the reaction mixture was irradiated with microwaves at 180 C for 1 h at normal absorption with cooling activated. The reaction solvent was evaporated under vacuum, and the crude was purified by flash chromatography on silica gel using gradient 0-10% methanol in dichloromethane to afford product 43 (335 mg, 24%); 1H NMR (CDCl3) δ 1.98 (s, 3H), 3.10 (s, 2H), 3.94 (s, 4H), 7.68-7.70 (m, 2H), 7.80-7.82 (m, 2H).
In 1,4-dioxane; at 180℃;Microwave irradiation; Compound 42 (500 mg) and /V-(2-bromo ethyl)-phthalimide (1.3 g) were suspended in 1 ,4-dioxane (3mL) in a Biotage Initiator microwave reaction vial containing a Teflon stir bar. The vial was capped and the reaction mixture was transferred to the microwave and irradiated at 180 C at normal absorption with cooling activated. The reaction solvent was evaporated and the resulting crude was purified by flash chromatography on silica gel using gradient 0-10% MeOH-DCM to afford product 43.
  • 6
  • [ 574-98-1 ]
  • [ 35344-95-7 ]
  • 1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1H-pyrazole-4-carbaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
14% With caesium carbonate; In acetonitrile; at 150℃; for 0.666667h;Microwave irradiation; 1-[2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-<strong>[35344-95-7]1H-<strong>[35344-95-7]pyrazole-4-carbaldehyde</strong></strong> In a 30-mL vial, <strong>[35344-95-7]1H-<strong>[35344-95-7]pyrazole-4-carbaldehyde</strong></strong> (2.0 g, 20.81 mmol, 1.00 equiv), 2-(2-bromoethyl)-2,3-dihydro-1H-isoindole-1,3-dione (6.3 g, 24.98 mmol, 1.20 equiv) and Cs2CO3 (13.5 g, 41.63 mmol, 2.00 equiv) were mixed in CH3CN (10 mL) at room temperature. The resulting mixture was irradiated with microwave for 40 min at 150° C. After the reaction was done, the reaction mixture was cooled to room temperature, diluted with 10 mL water and extracted with ethyl acetate (3*10 ml). The organic layers were combined, dried over sodium sulfate and concentrated under reduced pressure. The residue was purified in a silica gel column eluting with ethyl acetate in petroleum ether (1percent to 50percent gradient) to afford 1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-<strong>[35344-95-7]1H-<strong>[35344-95-7]pyrazole-4-carbaldehyde</strong></strong> (800 mg, 14percent) as white solid. MS: m/z=270.0 [M+H]+.
  • 7
  • [ 574-98-1 ]
  • [ 57184-23-3 ]
  • C21H29N3O2 [ No CAS ]
  • 8
  • [ 574-98-1 ]
  • [ 31191-08-9 ]
  • (N-2-(6-formyl-3-pyridinyl)oxo-ethyl)phthalimide [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With potassium carbonate; In N,N-dimethyl-formamide; at 70℃; for 24h; <strong>[31191-08-9]5-hydroxy-2-pyridinecarboxaldehyde</strong> (1 eq.), N-(2-Bromoethyl)phthalimide (1 eq, 6.2 mmol) and K2CO3 (4 eq.) were dissolved in dry DMF (20 ml) and resulting mixture was heated at 70 C for 24 h. After evaporation of DMF, the residue was dissolved in CH2Cl2 and washed with water. The organic phase was collected and water phase was re-extracted two times with CH2Cl2. The organic phases was evaporated and the crude product purified by flash chromatography on silica (gradient of EtOAc : Petrol ether 1:4 to 2:1). The product was obtained as white solid in 63% yield. 1H-NMR (400MHz, CDCl3): 9.97 (s, 1 H); 8.40 (d, J = 2.7, 1 H); 7.93 (d, J = 8.8, 1 H); 7.89 (q, J = 2.8, 2 H); 7.75 (q, J = 2.8, 2 H); 7.30 (dd, J = 8.6, J = 2.6 , 1 H); 4.38 (t, J = 5.6, 2 H); 4.17 (t, J = 5.6, 2 H); 13C NMR (100MHz, CDCl3): 191.92, 168.04, 157.69, 146.70, 138.73, 134.28, 131.89, 123.54, 123.25, 120.80, 65.44, 36.88, ESI-MS: 297.0825, calc 297.0870 (M+H+) M.p.: 139-140C
 

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