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Chemical Structure| 98276-57-4 Chemical Structure| 98276-57-4

Structure of 98276-57-4

Chemical Structure| 98276-57-4

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Product Details of [ 98276-57-4 ]

CAS No. :98276-57-4
Formula : C7H8N2O
M.W : 136.15
SMILES Code : O=CC1=CC=C(N)C=C1N
MDL No. :MFCD02094162
InChI Key :VMFJRVFZHAPENO-UHFFFAOYSA-N
Pubchem ID :11147748

Safety of [ 98276-57-4 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 98276-57-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 1.0
Num. H-bond donors 2.0
Molar Refractivity 40.64
TPSA ?

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

69.11 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

0.68
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

0.57
Log Po/w (WLOGP)?

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

0.68
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.

0.18
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

0.55
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.53

Water Solubility

Log S (ESOL):?

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

-1.42
Solubility 5.16 mg/ml ; 0.0379 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.

-1.59
Solubility 3.47 mg/ml ; 0.0255 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

-1.6
Solubility 3.44 mg/ml ; 0.0253 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

No
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.

-6.73 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

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<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)

1.0

Application In Synthesis of [ 98276-57-4 ]

* 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 [ 98276-57-4 ]

[ 98276-57-4 ] Synthesis Path-Downstream   1~19

  • 2
  • [ 98276-57-4 ]
  • [ 102978-40-5 ]
  • [ 109581-97-7 ]
  • 3
  • [ 109466-84-4 ]
  • [ 98276-57-4 ]
  • 4
  • [ 528-75-6 ]
  • [ 98276-57-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogen; In ethyl acetate; at 30℃; under 750.075 Torr; for 18.0h;Schlenk technique;Catalytic behavior; General procedure: The substrate (0.5 mmol), NiPd/MIL-101 catalyst (0.023g, Pd 0.2 mol%), and ethyl acetate (4 mL) were added to a Schlenk tube, and the mixture was vigorously stirred with an affixed hydrogenation balloon at room temperature. Following the reaction, the solid catalyst was removed from the solution by filtration and washed with ethyl acetate. The product yields were determined by gas chromatography-mass spectrometry (GC/MS, Shimadzu GCMS- QP5050A) with a 0.25 mm × 30 mDB-WAX capillary column. Parameters were as follows: initialoven temperature, 100 C, 1 min; ramp, 20 C/min; final temperature, 280 C; final time, 5 min.
  • 5
  • [ 98276-57-4 ]
  • [ 108-24-7 ]
  • [ 67911-35-7 ]
  • 6
  • [ 100796-40-5 ]
  • [ 98276-57-4 ]
  • 7
  • [ 119-32-4 ]
  • [ 98276-57-4 ]
  • 8
  • [ 1445-73-4 ]
  • [ 98276-57-4 ]
  • [ 521074-54-4 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In ethanol; water; at 60℃; for 16.0h; Reference Example 65 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6] naphthyridin-7-amine A solution of <strong>[98276-57-4]2,4-diaminobenzaldehyde</strong> (1.00 g, 7.34 mmol), 1-methyl-4-piperidinone (1.08 ml, 8.81 mmol) and 4N aqueous sodium hydroxide solution (11 ml) in ethanol (70 ml) was stirred at 60C for 16 hrs, and the solvent was evaporated under reduced pressure.. The residue was dissolved in ethyl acetate, washed with aqueous potassium carbonate solution and saturated brine, and dried over anhydrous sodium sulfate.. The obtained crude product was purified by NH-silica gel chromatography (elute solvent; ethyl acetate) and treated with ethyl acetate - isopropyl ether (1:5) to give the title compound (666 mg) as a powder.1H-NMR (DMSO-d6) delta: 2.37 (3H, s), 2.71 (2H, t, J = 6.0 Hz), 2.96 (2H, t, J = 6.0 Hz), 3.56 (2H, s), 5.58 (2H, br), 6.80 (1H, d, J = 2.1 Hz), 6.87 (1H, dd, J = 2.1, 8.4 Hz), 7.48 (1H, d, J = 8.4 Hz), 7.64 (1H, s).
  • 9
  • 2,3-dinitrobenzaldehyde [ No CAS ]
  • [ 528-75-6 ]
  • [ 98276-57-4 ]
YieldReaction ConditionsOperation in experiment
71% With nitrogen; In water; acetic acid; ethyl acetate; Method 1 2,4-Diaminobenzaldehyde To a nitrogen purged 5 liter 4-neck flask fitted with a condenser, mechanical stirrer, addition funnel, and temperature probe, was added 325 mesh iron dust, which can be obtained from Aldrich, Milwaukee, Wis. (220 g, 3.9 mol, 8 equiv), water (800 mL), and glacial acetic acid (5 mL). Over the next hour, some frothing occurred and the temperature rose to 28 C. In a separate container, 2,4-dinitrobenzaldehyde (97 g, 0.49 mol, 1 equiv) was dissolved in 1:1 glacial acetic acid/ethyl acetate (800 mL). 2,4-Dinitrobenzaldehyde can be purchased from Aldrich, Milwaukee, Wis. About 5 mL of the 2,4-dinitrobenzaldehyde solution was added dropwise to the iron mixture, which led to a dissipation of the frothing. The reaction mixture was warmed to 35 C. with a steam bath. Without further heating, the remaining dinitrobenzaldehyde solution was added at such a rate as to maintain the temperature below 50 C. The addition was completed after 6 hours. The reaction mixture was diluted with water (1 L) and diatomaceous earth (BNL Fine Chemicals and Reagents, Meriden, Conn.) was added (100 g). The reaction mixture was stirred an additional 3 hours at which point the temperature had dropped to 25 C. The solids were removed by filtration. The organic layer was separated and the aqueous layer was extracted with ethyl acetate (3*400 mL). The extracts were then used to wash the solids from the initial filtration. The organic layers were combined and washed with water (400 mL) and saturated aqueous NaHCO3 (3*400 mL). The combined organic layers were dried over MgSO4 and Darco G-60 (activated charcoal; BNL Fine Chemicals and Reagents, Meriden, Conn.) (10 g). After filtration to remove the drying agents, the organic layers were concentrated in vacuo to a slurry and diluted with 1 L of hexanes. The precipitated solids were collected by suction filtration and dried in air to give 2,4-diaminobenzaldehyde (48 g, 71%) as a light yellow solid. 1H NMR (acetone-d6) delta5.48 (brs, 2H), 5.94 (d, 1H, J=1.9 Hz), 6.08 (dd, 1H, J=2.0, 8.6 Hz), 6.75 (br s, 2H), 7.20 (d, 1H, J=8.6 Hz), 9.51 (s, 1H).
71% With nitrogen; In water; acetic acid; ethyl acetate; 2,4-Diaminobenzaldehyde To a nitrogen purged 5 liter 4-neck flask fitted with a condenser, mechanical stirrer, addition funnel, and temperature probe, was added 325 mesh iron dust, which can be obtained from Aldrich, Milwaukee, Wis. (220 g, 3.9 mol, 8 equiv), water (800 mL), and glacial acetic acid (5 mL). Over the next hour, some frothing occurred and the temperature rose to 28 C. In a separate container, 2,4-dinitrobenzaldehyde (97 g, 0.49 mol, 1 equiv) was dissolved in 1:1 glacial acetic acid/ethyl acetate (800 mL). 2,4-Dinitrobenzaldehyde can be purchased from Aldrich, Milwaukee, Wis. About 5 mL of the 2,4-dinitrobenzaldehyde solution was added dropwise to the iron mixture, which led to a dissipation of the frothing. The reaction mixture was warmed to 35 C with a steam bath. Without further heating, the remaining dinitrobenzaldehyde solution was added at such a rate as to maintain the temperature below 50 C. The addition was completed after 6 hours. The reaction mixture was diluted with water (1 L) and diatomaceous earth (BNL Fine Chemicals and Reagents, Meriden, Conn.) was added (100 g). The reaction mixture was stirred an additional 3 hours at which point the temperature had dropped to 25 C. The solids were removed by filtration. The organic layer was separated and the aqueous layer was extracted with ethyl acetate (3*400 mL). The extracts were then used to wash the solids from the initial filtration. The organic layers were combined and washed with water (400 mL) and saturated aqueous NaHCO3 (3*400 mL). The combined organic layers were dried over MgSO4 and Darco G-60 (activated charcoal; BNL Fine Chemicals and Reagents, Meriden, Conn.) (10 g). After filtration to remove the drying agents, the organic layers were concentrated in vacuo to a slurry and diluted with 1 L of hexanes. The precipitated solids were collected by suction filtration and dried in air to give 2,4-diaminobenzaldehyde (48 g, 71%) as a light yellow solid. 1H NMR (acetone-d6) delta5.48 (br s, 2H), 5.94 (d, 1H, J=1.9 Hz), 6.08 (dd, 1H, J=2.0, 8.6 Hz), 6.75 (br s, 2H), 7.20 (d, 1H, J=8.6 Hz), 9.51 (s, 1H).
  • 10
  • [ 98276-57-4 ]
  • [ 109-89-7 ]
  • [ 180340-74-3 ]
  • [ 339538-56-6 ]
YieldReaction ConditionsOperation in experiment
30% With sodium hydroxide; nitrogen; In tetrahydrofuran; dichloromethane; Preparation 6 4'-Trifluoromethyl-biphenyl-2-carboxylic acid (3-amino-4-formyl-phenyl)-amide To a nitrogen purged 12 liter 3-neck flask fitted with a mechanical stirrer and temperature probe was added THF (4.3 L) and <strong>[98276-57-4]2,4-diaminobenzaldehyde</strong> (50 g, 0.37 mol, 1 equiv). After cooling the solution to -70 C. (dry ice/acetone bath), poly(4-vinylpyridine), which can be obtained form Aldrich, Milwaukee, Wis., 25% cross-linked, (210 g) was added. A solution of 4'-trifluoromethyl-biphenyl-2-carbonyl chloride (105 g, 0.37 mol, 1 equiv) in THF (1 L) was added at such a rate as to maintain the temperature below -60 C. The light orange reaction mixture was allowed to warm to room temperature over 4 hours to give a dark red reaction mixture. (HPLC analysis showed an 18:1 mixture of mono- (retention time (rt)=4.8 min) to di- (rt=3.1 min) acylated products along with 5% residual starting material (rt=18.8 min), (Zorbax SIL (150 mm) from Agilent Technologies, Palo Alto, Calif. 2 mL/min 90:10 hexanes/isopropanol, 0.1% diethylamine, 250 nm, 40 C.). The reaction was quenched with 1 N NaOH (450 mL) and allowed to stir overnight at 25 C. The reaction mixture was filtered and the solids were washed with ethyl acetate (5*200 mL) and the combined organic layers were concentrated in vacuo to give a brown oil. The oil was dissolved in CH2Cl2 (1.5 L) and silica gel (EM Science, Gibbstown, N.J., 230-400 mesh or 0.04-0.06 mm particle size) (410 g) and Darco G-60 (10 g, BNL Fine Chemicals and Reagents) were added. The slurry was stirred for 15 minutes and filtered. The silica was washed with CH2Cl2 (5*200 mL). The combined organic layers were concentrated in vacuo and the methylene chloride was displaced with 1:1 hexanes/diisopropylether. The precipitated product was collected by suction filtration and dried in air to give 4'-trifluoromethyl-biphenyl-2-carboxylic acid (3-amino-4-formyl-phenyl)-amide (40 g, 30%, 43:1 mono:bis acylated by HPLC) as a light yellow solid. MS (APCI) 385 (M+1)+; 383 (M-1)- 1H NMR (DMSO-d6) delta6.65 (dd, 1H, J=1.7, 8.7 Hz), 7.15 (br s, 2H), 7.25 (s, 1H), 7.38 (d, 1H, J=8.7 Hz), 7.46-7.68 (m, 6H), 7.74 (d, 2H, J=8.3 Hz), 9.57 (s, 1H), 10.51 (s, 1H).
30% With sodium hydroxide; nitrogen; In tetrahydrofuran; dichloromethane; 4'-Trifluoromethyl-biphenyl-2-carboxylic acid (3-amino-4-formyl-phenyl)-amide To a nitrogen purged 12 liter 3-neck flask fitted with a mechanical stirrer and temperature probe was added THF (4.3 L) and <strong>[98276-57-4]2,4-diaminobenzaldehyde</strong> (50 g, 0.37 mol, 1 equiv). After cooling the solution to -70 C. (dry ice/acetone bath), poly(4-vinylpyridine), which can be obtained from Aldrich, Milwaukee, Wis., 25% cross-linked, (210 g) was added. A solution of 4'-trifluoromethyl-biphenyl-2-carbonyl chloride (105 g, 0.37 mol, 1 equiv) in THF (1 L) was added at such a rate as to maintain the temperature below -60 C. The light orange reaction mixture was allowed to warm to room temperature over 4 hours to give a dark red reaction mixture. (HPLC analysis showed an 18:1 mixture of mono- (retention time (rt)=4.8 min) to di- (rt=3.1 min) acylated products along with 5% residual starting material (rt=18.8 min), (Zorbax SlL (150 mm) from Agilent Technologies, Palo Alto, Calif. 2 mL/min 90:10 hexanes/isopropanol, 0.1% diethylamine, 250 nm, 40 C.). The reaction was quenched with 1 N NaOH (450 mL) and allowed to stir overnight at 25 C. The reaction mixture was filtered and the solids were washed with ethyl acetate (5*200 mL) and the combined organic layers were concentrated in vacuo to give a brown oil. The oil was dissolved in CH2Cl2 (1.5 L) and silica gel (EM Science, Gibbstown, N.J., 230-400 mesh or 0.04-0.06 mm particle size) (410 g) and Darco G-60 (10 g, BNL Fine Chemicals and Reagents) were added. The slurry was stirred for 15 minutes and filtered. The silica was washed with CH2Cl2 (5*200 mL). The combined organic layers were concentrated in vacuo and the methylene chloride was displaced with 1:1 hexanes/diisopropylether. The precipitated product was collected by suction filtration and dried in air to give 4'-trifluoromethyl-biphenyl-2-carboxylic acid (3-amino-4-formyl-phenyl)-amide (40 g, 30%, 43:1 mono:bis acylated by HPLC) as a light yellow solid. MS (APCI) 385 (M+1)+; 383 (M-1)- 1H NMR (DMSO-d6) delta6.65 (dd, 1H, J=1.7, 8.7 Hz), 7.15 (br s, 2H), 7.25 (s, 1H), 7.38 (d, 1H, J=8.7 Hz), 7.46-7.68 (m, 6H), 7.74 (d, 2H, J=8.3 Hz), 9.57 (s, 1H), 10.51 (s, 1H).
YieldReaction ConditionsOperation in experiment
Specific examples of formula (A) compounds are: ... calcium di-2,4-diaminobenzoate ammonium 2,4-diaminobenzoate trimethylammonium 2,4-diamineobenzoate tri-(2-hydroxyethyl)ammonium 2,4-diaminobenzoate 2,4-diaminobenzaldehyde 2,4-diaminobenzenesulfonic acid potassium 2,4-diaminobenzenesulfonate N,N-diisopropyl-p-phenylenediamine ...
  • 12
  • [ 98276-57-4 ]
  • [ 105-45-3 ]
  • [ 1013629-22-5 ]
  • 13
  • [ 98276-57-4 ]
  • biotin-PEG4-acid [ No CAS ]
  • N-(3-amino-4-formylphenyl)-1-(biotinamido)-3,6,9,12-tetraoxapentadecan-15-amide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; In N,N-dimethyl-formamide; at 20℃; To <strong>[98276-57-4]2,4-diaminobenzaldehyde</strong> (11.5 mg), NHS-dPEG4 biotin (QuantaBiodesign, cat No. 10200, 50mg) and DMAP (10.4 mg) was added 1.OmL DMF. The reaction mixture was stirred at room temperature until the reaction was complete, monitored by HPLC. The product was isolated by silica gel flash chromatography. MS (ESI+): 610.28 (MH+).
  • 14
  • 2,2,5,5,-tetramethyl-3-pyrroline-1-oxyl-3-carboxylic acid [ No CAS ]
  • [ 98276-57-4 ]
  • [ 1224728-33-9 ]
YieldReaction ConditionsOperation in experiment
To 2,2,5,5-tetramethyl-3-pyrrolin-l-oxyl-3-carboxylic acid (55.3mg), HBTU (102mg) and DIEA (105muL) were added 2.0 mL DMF. After stirred at room temperature for 30 minutes, <strong>[98276-57-4]2,4-diaminobenzaldehyde</strong> (40.8 mg) was added. The mixture was stirred at room temperature until the reaction was complete, monitored by HPLC. The title product was isolated by preparative HPLC. MS (ESI+): m/z 303.15 (MH+).
  • 15
  • [ 1129-30-2 ]
  • [ 98276-57-4 ]
  • C23H17N5 [ No CAS ]
  • 16
  • [ 98276-57-4 ]
  • [ 459-57-4 ]
  • [ 1029773-05-4 ]
YieldReaction ConditionsOperation in experiment
35% With potassium hydroxide; In toluene; for 16.0h;Reflux; Synthesis method of THK-5075 Synthesis of THK-5075 A mixture of 73 (1.19 g, 8.74 mmol), 74 (1.06 ml, 8.74 mmol), potassium hydroxide (590 mg, 10.5 mmol) and toluene (40 ml) was heated at reflux for 16 hours. The reaction solution was allowed to return to room temperature, and water and an aqueous saturated ammonium chloride solution were added and the solution was extracted with ethyl acetate. Insolubles were removed by filtration with celite. The extraction liquid was washed with water and dried, and then the solvent was distilled off under reduced pressure. The residue was purified by silica gel column chromatography (eluting solvent: n-hexane/ethyl acetate = 9/1, 2/1) and then recrystallized from ethyl acetate-n-hexane to obtain THK-5075 (737 mg, 35%) as pale yellow crystals. mp 160-161C, 1H NMR (500 MHz,DMSO-d6)delta 5.80 (2H,s), 6.96-7.00 (2H,m), 7.33 (2H,t,J=8.8Hz), 7.63 (1H,d,J=9.6Hz), 7.68 (1H,d,J=8.4Hz), 8.11 (1H,d,J=8.4Hz), 8.24 (2H,dd,J=9.0,5.5Hz) IR (Nujol) 3388, 1619, 1600 cm-1 APCI-MS m/z 239[M+H]+
  • 17
  • [ 98276-57-4 ]
  • [ 3652-33-3 ]
  • 4-(2',4'-diaminobenzaldimino)-3,5-dimercapto-1,2,4-triazole [ No CAS ]
  • 18
  • [ 98276-57-4 ]
  • [ 123-54-6 ]
  • 1-(7-amino-2-methyl-3-quinolinyl)ethanone [ No CAS ]
  • 19
  • [ 98276-57-4 ]
  • [ 100-46-9 ]
  • 2-phenylquinazolin-7-amine [ No CAS ]
 

Historical Records

Technical Information

• Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Knoevenagel Condensation • Leuckart-Wallach Reaction • Mannich Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Vilsmeier Reagent • Stetter Reaction • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

Categories

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