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[ CAS No. 331646-99-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 331646-99-2
Chemical Structure| 331646-99-2
Structure of 331646-99-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 331646-99-2 ]

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Product Details of [ 331646-99-2 ]

CAS No. :331646-99-2 MDL No. :MFCD11499006
Formula : C8H5BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XAKSYDAOQDFHDD-UHFFFAOYSA-N
M.W : 241.04 Pubchem ID :22457660
Synonyms :

Calculated chemistry of [ 331646-99-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.28
TPSA : 66.24 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.126 mg/ml ; 0.000521 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.147 mg/ml ; 0.00061 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.221 mg/ml ; 0.000918 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 331646-99-2 ]

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

Application In Synthesis of [ 331646-99-2 ]

* 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 [ 331646-99-2 ]

[ 331646-99-2 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 331646-99-2 ]
  • [ 331647-05-3 ]
YieldReaction ConditionsOperation in experiment
60% With trichlorophosphate; In N,N-dimethyl-formamide; at 130.0℃; for 12.0h; To a mixture of 8-bromoquinazoline-2,4(lH,3H)-dione (12.1 g, 50 mmol, 1 eq.) in POCl3(130 mL) was added DMF (0.5 mL). The mixture was stirred at 130 C for 12 h, then cooled to r.t. and concentrated. The resulting residue was dissolved in EA (100 mL) and poured into ice-water with vigorous stirring. The organic phase was separated and washed with brine, dried over anhydrous Na2S04and concentrated. The resulting residue was purified via column chromatography (PE/EA==10: 1, v/v) to afford 8-bromo-2,4- dichloroquinazoline as a yellow solid (9.1 g, 60% yield).
60% With trichlorophosphate; In N,N-dimethyl-formamide; at 130.0℃; for 12.0h; [0287] To a mixture of <strong>[331646-99-2]8-bromoquinazoline-2,4(1H,3H)-dione</strong> (12.1 g, 50 mmol, 1 eq.) in POC13 (130 mL) was added DMF (0.5 mL). The mixture was stirred at 130 C for 12 h, then cooled to r.t. and concentrated. The resulting residue was dissolved in EA (100 mL) and poured into ice-water with vigorous stirring. The organic phase was separated and washed with brine, dried over anhydrous Na2 SO4 and concentrated. The resulting residue was purified via column chromatography (PE/EA==10:1, v/v) to afford 8-bromo-2,4- dichloroquinazoline as a yellow solid (9.1 g, 60% yield).
0.377 g With trichlorophosphate; at 100.0℃; Step B: Phosphorus(V) oxy chloride (4.8 mL, 51.86 mmol, 25.0 eq.) was slowly added to a flask containing 8-bromoquinazoline-2,4(lH,3H)-dione (0.500 g, 2.07 mmol, 1.0 eq.). The mixture was heated to 100 C and the progress of the reaction was monitored by TLC analysis (hexanes/EtOAc 2: 1 v/v). Upon complete consumption of the starting material, the reaction mixture was cooled to room temperature and transferred portionwise to an Erlenmeyer flask containing crushed ice with the aid of CH2CI2. The resulting mixture was stirred for 20 min and then extracted with CH2CI2. The organic phases were combined, washed with saturated aqueous NaHCCb (3x40 mL), brine, dried over Na2SC>4, and concentrated in vacuo. The crude solid was purified by silica gel chromatography to provide 8- bromo-2,4-dichloroquinazoline (0.377 g, 65% yield). XH NMR (400 MHz, CDC13) delta 8.29 (d, J= 7.6 Hz, 1H), 8.26 (d, J= 8.4 Hz, 1H), 7.60 (t, J= 8.1 Hz, 1H). MS (ESI) m/z = 275.00 (M+H)+. LCMS Ret time (UV 214/254): 1.511 min.
  • 2
  • [ 331646-99-2 ]
  • [ 1262431-78-6 ]
  • 3
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  • [ 1262431-79-7 ]
  • 4
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  • [ 1262431-80-0 ]
  • 5
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  • [ 1262431-81-1 ]
  • 6
  • [ 331646-99-2 ]
  • [ 1262431-82-2 ]
  • 7
  • [ 331646-99-2 ]
  • [ 1262431-83-3 ]
  • 8
  • [ 124-38-9 ]
  • [ 114344-60-4 ]
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  • 9
  • [ 608-30-0 ]
  • [ 331646-99-2 ]
  • 10
  • [ 20776-51-6 ]
  • [ 57-13-6 ]
  • [ 331646-99-2 ]
YieldReaction ConditionsOperation in experiment
Ca. 100% at 200.0℃; for 3.0h; A mixture of 2-amino-3-bromobenzoic acid (10.8 g, 50 mmol, 1 eq.) and urea (15 g, 250 mmol, 5 eq.) was stirred at 200 C for 3 h, then cooled and poured into ice-water. The solid was collected by filtration, washed with H20 for three times, and dried in vacuo to afford 8-bromoquinazoline-2,4(l -dione as a yellow solid (12.1 g, ca.100% yield).
100% at 200.0℃; for 3.0h; [0286] A mixture of 2-amino-3-bromobenzoic acid (10.8 g, 50 mmol, 1 eq.) and urea (15 g, 250 mmol, 5 eq.) was stirred at 200 C for 3 h, then cooled and poured into ice-water. The solid was collected by filtration, washed with H20 for three times and dried in vacuo to afford 8-bromoquinazoline-2,4(1H,3H)-dione as a yellow solid (12.1 g, quant. yield).
at 100.0℃; for 21.0h; Step A: A vial containing 2-amino-3-bromobenzoic acid (1.00 g, 4.63 mmol, 1.0 eq.) was heated to 160 C. Urea (2.78 g, 46.29 mmol, 10.0 eq.) was added in portions. After 12 h, more urea (2.78 g, 46.29 mmol, 10.0 eq.) was added in portions. The reaction mixture stirred for an additional 8 h. The mixture was then cooled to 100 C and water (20 mL) was added. The resulting suspension was stirred for 1 h at 100 C before being allowed to cool to room temperature. The light brown solid was then collected by filtration. The crude 8-bromoquinazoline-2,4(lH,3H)-dione was used without further purification (0.883 g, 79% yield). l NMR (400 MHz, (CD3)2SO) delta 10.76 (br s, 2H), 7.93 (d, J = 7.8 Hz, 2H), 7.13 (t, J = 7.8 Hz, 1H). MS (ESI) m/z = 241.10 (M+H)+. LCMS Ret time (UV 214/254): 0.866 min.
  • 11
  • [ 331646-99-2 ]
  • [ 956100-62-2 ]
  • 12
  • [ 331646-99-2 ]
  • 3-(2-chloroquinazolin-8-yl)aniline [ No CAS ]
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Technical Information

? Alkyl Halide Occurrence ? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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