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Chemistry
Organic Building Blocks
Aryls
nitrobenzene
3-Bromo-5-nitrobenzaldehyde
Chemistry
Organic Building Blocks
Aryls
Bromides Nitroes Aldehydes Benzene Compounds
nitrobenzene
3-nitrobenzaldehyde 1-bromo-3-nitrobenzene benzoyl benzyl

[ CAS No. 355134-13-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 355134-13-3
Chemical Structure| 355134-13-3
Chemical Structure| 355134-13-3
Structure of 355134-13-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 355134-13-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 355134-13-3 ]

SDS Specification
Alternatived Products of [ 355134-13-3 ]

Product Details of [ 355134-13-3 ]

CAS No. :355134-13-3 MDL No. :MFCD00100097
Formula : C7H4BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OUDCOMBHRXKPIJ-UHFFFAOYSA-N
M.W : 230.02 Pubchem ID :16743966
Synonyms :

Calculated chemistry of [ 355134-13-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.35
TPSA : 62.89 Ų

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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.148 mg/ml ; 0.000642 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0511 mg/ml ; 0.000222 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.597 mg/ml ; 0.00259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 355134-13-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 355134-13-3 ]

* 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.

  • Upstream synthesis route of [ 355134-13-3 ]
  • Downstream synthetic route of [ 355134-13-3 ]

[ 355134-13-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 355134-13-3 ]
  • [ 6307-83-1 ]
Reference： [1] Chem. Zentralbl., 1912, vol. 83, # II, p. 1965
  • 2
  • [ 99-61-6 ]
  • [ 355134-13-3 ]
YieldReaction ConditionsOperation in experiment
82% at 65℃; for 1 h; To a solution of 3-nitrobenzaldehyde (1.0 g, 6.6 mmol) inconcentrated sulfuric acid (4.0 mL) was added N-bromosuccinimide (1.4 g, 7.9 mmol) in small portions at room temperature andthen heated to 65 C for 1 h. After cooling to the room temperature,the solution was poured into ice water and the precipitate wasfiltered. The crude product was dried over Na2SO4 and recrystallized from EtOAc/petroleum ether (1/10) to obtain 13 (1.3 g, 82percent) aswhite crystals. 1H NMR (300 MHz, DMSO-d6) d: 10.09 (s, 1H),8.79e8.55 (m, 2H), 8.51 (s, 1H).
Reference： [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 12, p. 5235 - 5244
[2] Journal of Organic Chemistry, 2007, vol. 72, # 15, p. 5867 - 5869
[3] European Journal of Medicinal Chemistry, 2016, vol. 116, p. 46 - 58
[4] Journal of the American Chemical Society, 2007, vol. 129, # 15, p. 4512 - 4513
[5] Patent: WO2009/153313, 2009, A1, . Location in patent: Page/Page column 185
  • 3
  • [ 139194-79-9 ]
  • [ 355134-13-3 ]
YieldReaction ConditionsOperation in experiment
88% With oxygen; caesium carbonate In water for 2 h; Reflux General procedure: All reactions were performed in a glass flask slurry reactor connected to an O2 tube for atmosphere control and a condenser for reflux condition. A mixture of alcohol (1mmol), Cs2CO3 (0.5mmol) and 2Au/1CuO–ZnO (0.05g) in water was stirred under oxygen atmosphere in a slurry reactor at total reflux condition. Then the catalyst was recovered by filtration, washed two times with 5ml hot EtOAc, and dried for consecutive reaction runs. The filtrate was quenched with 2M HCl aqueous solution, extracted with EtOAc three times and dried over anhydrous MgSO4. Evaporation of the solvent followed by column chromatography on silica gel afforded the pure products (Table3).
Reference： [1] Catalysis Communications, 2014, vol. 49, p. 1 - 5
  • 4
  • [ 355134-13-3 ]
  • [ 127413-59-6 ]
Reference： [1] Patent: US8338413, 2012, B1,
[2] Patent: US2012/172359, 2012, A1,
  • 5
  • [ 355134-13-3 ]
  • [ 199177-26-9 ]
Reference： [1] Journal of the American Chemical Society, 2007, vol. 129, # 15, p. 4512 - 4513
[2] European Journal of Medicinal Chemistry, 2016, vol. 116, p. 46 - 58

Tags: 355134-13-3 synthesis path| 355134-13-3 SDS| 355134-13-3 COA| 355134-13-3 purity| 355134-13-3 application| 355134-13-3 NMR| 355134-13-3 COA| 355134-13-3 structure

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Chemistry
Organic Building Blocks
Nitroes
nitrobenzene
Chemistry
Organic Building Blocks
Nitroes
3-nitrobenzaldehyde
Chemistry
Organic Building Blocks
Aldehydes
3-nitrobenzaldehyde
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Organic Building Blocks
Nitroes
1-bromo-3-nitrobenzene
Chemistry
Organic Building Blocks
Bromides
1-bromo-3-nitrobenzene
Chemistry
Organic Building Blocks
Benzene Compounds
benzoyl
Chemistry
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Benzene Compounds
benzyl
Chemistry
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Aryls
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