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[ CAS No. 824-42-0 ] {[proInfo.proName]}

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Chemical Structure| 824-42-0
Chemical Structure| 824-42-0
Structure of 824-42-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 824-42-0 ]

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Product Details of [ 824-42-0 ]

CAS No. :824-42-0 MDL No. :MFCD00040798
Formula : C8H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IPPQNXSAJZOTJZ-UHFFFAOYSA-N
M.W : 136.15 Pubchem ID :522777
Synonyms :

Calculated chemistry of [ 824-42-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.82
TPSA : 37.3 ?2

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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.492 mg/ml ; 0.00362 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.336 mg/ml ; 0.00247 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.02 mg/ml ; 0.00746 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 824-42-0 ]

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

Application In Synthesis of [ 824-42-0 ]

* 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 [ 824-42-0 ]

[ 824-42-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 4383-05-5 ]
  • [ 824-42-0 ]
  • [ 2896-67-5 ]
  • [ 95-48-7 ]
  • 2
  • [ 104199-12-4 ]
  • [ 824-42-0 ]
  • [ 2896-67-5 ]
  • [ 95-48-7 ]
  • 3
  • [ 824-42-0 ]
  • [ 33172-56-4 ]
YieldReaction ConditionsOperation in experiment
95% With bromine; acetic acid; at 0℃; for 2h; The compound BB-8-1 (5g, 36.72mmol) was dissolved in acetic acid (30mL), cooled to 0 , then added dropwise liquid bromine(6.75g, 42.23mmol), which was allowed to react at 0 2 hours.After completion of the reaction, water was added (100 mL), filtered, solid waswashed with water, and dried to give the title compound BB-8-2 (yellow solid, 7.5g, yield: 95%)
89% With bromine; acetic acid; at 20℃; for 2h;Cooling with ice; Under an ice bath, bromine (4.6 g, 28.75 mmol) was added to a solution of 2-hydroxy-3-methylbenzaldehyde (3.4 g, 25.0 mmol) in glacial acetic acid (20 mL), and the reaction solution was stirred at room temperature for 2 h. Water (100 mL) was added to the reaction solution, and the precipitated solid was filtered out. The filter cake was washed with water (100 mL) and dried under vacuum to give 5-bromo-2-hydroxy-3-methylbenzaldehyde (4.8 g, 89%) in the form of a yellow solid, which was directly used in the next step. LCMS (ESI) [M+H]+=216.9; 1H NMR (400 MHz, CDCl3) δ 11.19 (s, 1H), 9.82 (s, 1H), 7.66-7.46 (m, 2H), 2.26 (s, 3H).
88.6% With bromine; In acetic acid; at 0℃; for 2h; [1050] The solution of 2-Hydroxy-3-methylbenzaldehyde (1.0 g, 7.35 mmole) in acetic acid (6 mL) was cooled to 0 C (ice bath). Bromine (1.36 g, 8.52 mmole) was added dropwise and allowed to stir for 2 hours. The reaction was warmed to room temperature and diluted with water (100 mL) yielding a light orange precipitate. The solid was filtered and washed with water (10 mL). Dried on high vacuum to give a light brown solid (1.4 g, 88. 6%). 1H NMR (CDC13/400 MHz) 11.16 (s, 1H), 9.79 (s, 1H), 7.48 (s, 1H), 7.46 (s, 1H), 2.23 (s, 3H).
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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
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