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[ CAS No. 116313-85-0 ] {[proInfo.proName]}

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Chemical Structure| 116313-85-0
Chemical Structure| 116313-85-0
Structure of 116313-85-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 116313-85-0 ]

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Product Citations

Product Details of [ 116313-85-0 ]

CAS No. :116313-85-0 MDL No. :MFCD00871897
Formula : C7H5NO5 Boiling Point : -
Linear Structure Formula :C6H2CHONO2OHOH InChI Key :BBFJODMCHICIAA-UHFFFAOYSA-N
M.W : 183.12 Pubchem ID :5748957
Synonyms :

Calculated chemistry of [ 116313-85-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.7
TPSA : 103.35 ?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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.02
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : -1.09
Consensus Log Po/w : -0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.61 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (Ali) : -2.81
Solubility : 0.283 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.58
Solubility : 48.5 mg/ml ; 0.265 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 116313-85-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 116313-85-0 ]

* 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 [ 116313-85-0 ]

[ 116313-85-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 116313-85-0 ]
  • [ 84211-30-3 ]
YieldReaction ConditionsOperation in experiment
With xanthin; for 20.0h;pH 7.4;Enzymatic reaction; Reaction of XO and DHNB [0084] To determine how DHNB inhibits XO enzyme activity, 30 muM DHNB was incubated with 15 mU/ml (or 30 nM) XO in phosphate buffer (pH 7.4) and xanthine was then added to initiate the reaction as discussed above. The inhibition of DHNB on XO activity lasted up to 20 h. After that, the enzymatic activity of XO was recovered. The optical spectral change of DHNB was measured in a system without xanthine, i.e., 30 muM DHNB with 15 mU/ml (or 30 nM) XO in phosphate buffer. The absorption of DHNB at 327 nm decreased with time and a new peak appeared at 270 nm (see FIG. 6A). The decay rate was in the range of 10-10 mol/L/s and was pH dependent, i.e., the higher the pH value, the faster DHNB decayed (see FIG. 6B). Without XO, however, DHNB itself was very stable. At room temperature, DHNB was converted by XO enzyme to a product which has no inhibitory effect on XO and thus recovered the XO activity as the concentration of DHNB decreased. The UV-VIS spectrum of the product was different from that of DHNB. HPLC analysis of DHNB/XO showed a new peak which was more polar than DHNB (see FIG. 6C). Mass spectrometric analysis of the product gave a molecular ion (EM-HI) peak at m/z 198 in the EI mass spectrum, while DHNB showed EM-Fir peak at m/z 182 (see FIG. 6D, E). The MS/MS of m/z 182 of DHNB gave several typical fragments such as m/z 165 ([M-H-OH]-), 152 ([M-H-CHO-H]-) and 135 (m/z 152-OH). However, the MS/MS of molecular ion at m/z 198 of the product gave a first main fragment at m/z 154, a mass difference of 44 indicating a loss of CO2, which further loses a -OH to give a fragment at m/z 137. Based on the mass spectrum, the product is 3,4-dihydroxy-5-nitrobenzoic acid, implying that DHNB is oxidized to the acid by the enzyme.
  • 2
  • [ 3528-17-4 ]
  • [ 116313-85-0 ]
  • (3Z)-3-(3,4-dihydroxy-5-nitrobenzylidene)-2,3-dihydro-4H-thiochromen-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
90.6% With hydrogenchloride; In methanol; water;Reflux; General procedure: 3,4-Dihydroxy-5-nitrobenzaldehyde (14, 1.092 mmol) and theappropriate 1-tetralone (15), 1-indanone (16), 3-coumaranone (17) oracetophenone (21) reagents, or 4-chromanone (18) or 4-thiochromanone(19) (1.092 mmol) were dissolved in a mixture of 6 mL HCl(32%) and 4 mL methanol, and heated under reflux for 24-26 h. Theprogress of the reactions was monitored with silica gel TLC with amixture of petroleum ether and ethyl acetate (1:1) as mobile phase.Upon completion, the reaction was quenched with addition ice water(50 mL), upon which a precipitate formed. The precipitated materialwas collected by filtration and dried at 60 C for 48 h before furtheranalysis. Compound 5b and 20c were purified by recrystallisation fromethanol and acetonitrile, respectively.
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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? 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 ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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