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[ CAS No. 3011-34-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3011-34-5
Chemical Structure| 3011-34-5
Structure of 3011-34-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3011-34-5 ]

Related Doc. of [ 3011-34-5 ]

Alternatived Products of [ 3011-34-5 ]
Product Citations

Product Details of [ 3011-34-5 ]

CAS No. :3011-34-5 MDL No. :MFCD00007117
Formula : C7H5NO4 Boiling Point : No data available
Linear Structure Formula :C6H3OHNO2CHO InChI Key :YTHJCZRFJGXPTL-UHFFFAOYSA-N
M.W : 167.12 Pubchem ID :18169
Synonyms :

Calculated chemistry of [ 3011-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.67
TPSA : 83.12 ?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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : -0.64
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.5 mg/ml ; 0.00898 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.246 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.15
Solubility : 12.0 mg/ml ; 0.0716 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 3011-34-5 ]

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

Application In Synthesis of [ 3011-34-5 ]

* 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 [ 3011-34-5 ]

[ 3011-34-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3011-34-5 ]
  • [ 74-88-4 ]
  • [ 31680-08-7 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In N-methyl-acetamide; Example 48 (3-Nitro-4-methoxy)benzaldehyde 3-Nitro-4-hydroxybenzaldehyde (1.37 g, 8.20mol) was dissolved in dimethylformamide and methyl iodide (2.55 mL, 41.0 mmol) and sodium carbonate (1.74 g, 164 mmol) were added. The reaction mixture was stirred for 20 hours at ambient temperature and then poured into water. The solid product (1.10 g, 74.0%) was filtered, mp 82 C. 1 H NMR (CDCl3): d, 9.94 (s,1H), 8.37 (d, 1H), 8.11 (dd,1H), 7.25 (d,1H), 4.07 (s,3H). MS (DCl): 182 (MH+). C8 H7 NO4.
  • 2
  • [ 3011-34-5 ]
  • [ 120-35-4 ]
  • 3-(4-Hydroxy-3-nitro-benzylamino)-4-methoxy-N-phenyl-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 225 3-(4-Hydroxy-3-nitro-benzylamino)-4-methoxy-N-phenyl-benzamide The title compound has been made using the procedure of Example 50, but using 3-amino-4-methoxy-N-phenyl benzamide and 3-nitro-4-hydroxybenzaldehyde as starting materials, which are commercially available from Aldrich; m.p. 175-176 C.
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Technical Information

? Acidity of Phenols ? 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
Historical Records

Pharmaceutical Intermediates of
[ 3011-34-5 ]

Febuxostat Related Intermediates

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4-Isobutoxybenzaldehyde

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5-Bromo-2-hydroxybenzaldehyde

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Ethyl 2-bromo-4-methylthiazole-5-carboxylate

Chemical Structure| 7210-76-6

[ 7210-76-6 ]

Ethyl 2-amino-4-methylthiazole-5-carboxylate

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