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[ CAS No. 76439-45-7 ] {[proInfo.proName]}

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Chemical Structure| 76439-45-7
Chemical Structure| 76439-45-7
Structure of 76439-45-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 76439-45-7 ]

CAS No. :76439-45-7 MDL No. :MFCD00233948
Formula : C5H3ClN2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MBHLTDWOVIYXEW-UHFFFAOYSA-N
M.W : 174.54 Pubchem ID :599817
Synonyms :

Calculated chemistry of [ 76439-45-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.44
TPSA : 71.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.24
Log Po/w (XLOGP3) : 0.31
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : -1.35
Consensus Log Po/w : 0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 6.12 mg/ml ; 0.0351 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 7.45 mg/ml ; 0.0427 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.62
Solubility : 41.7 mg/ml ; 0.239 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 76439-45-7 ]

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

Application In Synthesis of [ 76439-45-7 ]

* 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 [ 76439-45-7 ]

[ 76439-45-7 ] Synthesis Path-Downstream   1~12

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YieldReaction ConditionsOperation in experiment
With nitric acid; In sulfuric acid; EXAMPLE 141B 4-nitro-3-chloropyridine-N-oxide Example 141B was processed as in Caldwell and Martin (J. Heterocyclic Chem., 1980, 17, 989). Example 141A (16.8 g, 130 mmol) in sulfuric acid (25 mL, 98%), fuming sulfuric acid (30% SO3, 10 mL), and nitric acid (60 mL, 90%) was heated at 120 C. for 2 hours, cooled to room temperature, poured into ice water (200 mL), solid ammonium carbonate was added to bring the solution to pH=9, and extracted with methylene chloride (4*100 mL). The extracts were dried (Na2SO4) and concentrated. The residue was recrystallized from ethyl acetate-hexanes to provide a clean first crop of the title compound. Second crop recrystallizations provided mixtures of title compound and side products. MS (DCI/NH3) m/z 194 (37Cl)/192 (35Cl), (M+NH4)+; 177 (37Cl)/175 (35Cl), (M+H)+; 1H NMR (CDCl3, 300 MHz) delta 8.01 (d, 1H), 8.14 (dd, 1H), 8.32 (d, 1H).
With sulfuric acid; nitric acid; at 0 - 120℃; for 4h; Example 10 3-ETHYL-2- [2-(3-FLUORO-PHENYL)-IMIDAZOL-1-YLMETHYL] -3H-IMIDAZO[4,5-C] PYRIDINE [0212] [CHEMMOL-00024] 1. Preparation of 3-Chloro-4-nitro-pyridine-1-oxide [0213] Aqueous 30% H2O2 (60 mL) was added dropwise to a magnetically stirred solution of 3-chloro-pyridine (12 g, 105 mmol) in acetic anhydride (60 mL) under cold conditions (0 to 10 C.). The resulting mixture is allowed to warm to room temperature slowly and stirred overnight. The reaction mixture is quenched with water (50 mL), diluted with toluene and concentrated to obtain crude N-oxide as an oil that is used without further purification. [0214] Fuming H2SO4 (25 mL) is added dropwise to a solution of crude 3-chloro-pyridine-1-oxide in concentrated H2SO4 (25 mL) with cooling (0 C.) and stirring. HNO3 (fuming, 90%, 60 mL) is added carefully to the above mixture with caution to keep the offset of any exotherm under control, and then allowed to warm up to room temperature slowly. The resulting mixture is then heated at 120 C. for 4 hours with stirring, cooled, and poured into ice-cold water, and extracted with CHCl3. The combined organic phase is washed successively with saturated aqueous NaHCO3, water, brine, dried over Na2SO4, and concentrated in vacuo to afford 3-chloro-4-nitro-pyridine-1-oxide as an yellow solid (10 g) ; 1H NMR (300 MHz, CDCl3): 1H NMR (300 MHz, CDCl3): delta 8.31 (d, J=1.5 Hz, 1H) , 8.13 (dd, J=1.5, 5.4 Hz, 1H) 7.95 (d, J=7.2 Hz, 1H)
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