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[ CAS No. 100-13-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100-13-0
Chemical Structure| 100-13-0
Structure of 100-13-0 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Jang, Mingyeong ; Lim, Taeho ; Park, Byoung Yong , et al. DOI: PubMed ID:

Abstract: In this study, we developed a metal-free and highly chemoselective method for the reduction of aromatic nitro compounds. This reduction was performed using tetrahydroxydiboron [B2(OH)4] as the reductant and 4,4'-bipyridine as the organocatalyst and could be completed within 5 min at room temperature. Under optimal conditions, nitroarenes with sensitive functional groups, such as vinyl, ethynyl, carbonyl, and halogen, were converted into the corresponding anilines with excellent selectivity while avoiding the undesirable reduction of the sensitive functional groups.

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Product Details of [ 100-13-0 ]

CAS No. :100-13-0 MDL No. :MFCD00041254
Formula : C8H7NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YFZHODLXYNDBSM-UHFFFAOYSA-N
M.W : 149.15 Pubchem ID :7481
Synonyms :

Calculated chemistry of [ 100-13-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.36
TPSA : 45.82 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : 1.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.243 mg/ml ; 0.00163 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.0596 mg/ml ; 0.0004 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.93 mg/ml ; 0.00624 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 100-13-0 ]

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

Application In Synthesis of [ 100-13-0 ]

* 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 [ 100-13-0 ]

[ 100-13-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 19935-81-0 ]
  • [ 100-13-0 ]
  • [ 19935-81-0 ]
  • 2
  • [ 100-13-0 ]
  • [ 6628-68-8 ]
  • [ 218289-10-2 ]
  • 3
  • [ 19935-81-0 ]
  • [ 100-13-0 ]
  • [ 64747-67-7 ]
  • 4
  • [ 100-13-0 ]
  • [ 65938-77-4 ]
  • N-(5-methyl-2-pyridinesulfonyl)(4-nitrophenyl)aziridine [ No CAS ]
  • 5
  • [ 100-13-0 ]
  • [ 4181-20-8 ]
  • [ 1269988-99-9 ]
  • [ 1269988-98-8 ]
  • [ 1269988-97-7 ]
  • 6
  • [ 100-13-0 ]
  • [ 191980-54-8 ]
  • [ 1310452-62-0 ]
  • 7
  • [ 100-13-0 ]
  • [ 1593-60-8 ]
  • [ 1377813-94-9 ]
  • 9
  • [ 100-13-0 ]
  • [ 5339-26-4 ]
  • [ 19935-81-0 ]
  • 10
  • [ 100-13-0 ]
  • [ 5460-32-2 ]
  • [ 51042-54-7 ]
YieldReaction ConditionsOperation in experiment
With tetrabutylammomium bromide; potassium acetate; palladium diacetate; In N,N-dimethyl-formamide; at 80℃; for 5h;Inert atmosphere; Sealed tube; General procedure: To a solution of tetrabutylammonium bromide (1.100 g, 3.33 mmol), potassium acetate (0.586 g, 3.57 mmol), and palladium acetate (0.025 g, 0.11 mmol) in DMF (20 mL) were added substituted iodobenzene (2.21 mmol) and 4-nitrostyrene (2.44 mmol). The reaction mixture was recharged with argon and stirred at 80C for 5 h in a sealed tube. The mixture was extracted with ethyl acetate. The organic layer was washed with saturated aqueous NaCl and concentrated in vacuo. The residue was purified by column chromatography on silica gel (petroleum ether/ethyl acetate, 10:3) to afford the intermediate substituted (E)-1-nitro-4-styrylbenzene. To a solution of stannous chloride (2.087 g, 11.05 mmol) in EtOH (20 mL) was added substituted (E)-1-nitro-4-styrylbenzene (2.21 mmol). The reaction mixture was stirred at reflux temperaturefor 4.0 h. The mixture was extracted with ethyl acetate. The organic layer was washed with saturated aqueous NaCl and concentrated in vacuo. The residue was purified by column chromatography on silica gel (dichloromethane/methanol, 10:0.1) to afford pure product.
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