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[ CAS No. 176750-70-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 176750-70-2
Chemical Structure| 176750-70-2
Chemical Structure| 176750-70-2
Structure of 176750-70-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 176750-70-2 ]

CAS No. :176750-70-2 MDL No. :MFCD15523524
Formula : C8H7ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MJCVQYOLCAQONS-UHFFFAOYSA-N
M.W : 186.59 Pubchem ID :14694196
Synonyms :

Calculated chemistry of [ 176750-70-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.75
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.354 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.197 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.569 mg/ml ; 0.00305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 176750-70-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 176750-70-2 ]

* 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 [ 176750-70-2 ]

[ 176750-70-2 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 176750-70-2 ]
  • [ 34918-74-6 ]
  • 2-<i>p</i>-anisidino-6-chloro-benzoic acid [ No CAS ]
  • 2
  • [ 67-56-1 ]
  • [ 56961-31-0 ]
  • [ 176750-70-2 ]
YieldReaction ConditionsOperation in experiment
81% With sulfuric acid; at 85℃; for 30h;Inert atmosphere; To the solution of 2-chloro-6- hydroxybenzoic acid (i-2a) (1.71 g, 10 mmol) in CH3OH (100 ml) was added concentrated sulfuric acid (10 ml) drop wise. The mixture solution was protected by N2 and stirred at 85 C for 30 h. the solution was concentrated to be purified by chromatography column (EA:PE=1 :4) to afford 1.5 g product (81%). LCMS (ESI) calc'd [M+H]+: 186.59, found: 187.0.
81% With sulfuric acid; at 85℃; for 30h;Inert atmosphere; To the solution of <strong>[56961-31-0]2-chloro-6-hydroxybenzoic acid</strong> (i-2a) (1.71 g, 10 mmol) in CH3OH (100 ml) was added concentrated sulfuric acid (10 ml) drop wise. The mixture solution was protected by N2 and stirred at 85 C for 30 h. The solution was concentrated and purified by chromatography column(EA:PE=1:4) to afford 1.5 g product (8 1%). LCMS (ESI) calc?d [M+H]: 186.59, found:187.0.
  • 3
  • [ 176750-70-2 ]
  • [ 563-47-3 ]
  • 2-Chloro-6-(2-methyl-allyloxy)-benzoic acid methyl ester [ No CAS ]
  • 4
  • [ 176750-70-2 ]
  • 6-Chloro-2,2-dimethyl-2,3-dihydro-benzofuran-7-carbonyl chloride [ No CAS ]
  • 5
  • [ 176750-70-2 ]
  • [ 123656-39-3 ]
  • 6
  • [ 176750-70-2 ]
  • 6-Chloro-2,2-dimethyl-2,3-dihydro-benzofuran-7-carboxylic acid methyl ester [ No CAS ]
  • 7
  • [ 176750-70-2 ]
  • 6-Chloro-2-hydroxy-3-(2-methyl-allyl)-benzoic acid methyl ester [ No CAS ]
  • 8
  • [ 176750-70-2 ]
  • [ 123655-92-5 ]
  • 9
  • [ 176750-70-2 ]
  • [ 874520-27-1 ]
  • 10
  • [ 97980-71-7 ]
  • [ 176750-70-2 ]
  • 2-chloro-6-(2-(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)acetoxy)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With dmap; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20.0℃; for 12.0h; General procedure: A solution of compound 3, substituted methyl salicylate (4a-4t), 1-ethyl-3-(3-dimethyllaminopropyl)carbodiimide hydrochloride (EDC.HCl), N-Hydroxybenzotriazole (HOBt) and 4-dimethylaminopyridine (DMAP) in DMF (50 mL) was stirred for 12 h at room temperature. Then, compounds 5a-5t were obtained by subsequent purification with flash chromatography (acetate: petroleum ether = 1:5-1:2).
  • 11
  • [ 176750-70-2 ]
  • [ 1243386-04-0 ]
  • 12
  • [ 176750-70-2 ]
  • [ 1562421-03-7 ]
  • 13
  • [ 4333-56-6 ]
  • [ 176750-70-2 ]
  • [ 1394919-19-7 ]
YieldReaction ConditionsOperation in experiment
87% With caesium carbonate; In N,N-dimethyl acetamide; at 150.0℃; for 24.0h;Inert atmosphere; The mixture of i- 2b (186 mg, lmmol), bromocyclopropane (1.2 g, 10.0 mmol), Cs2C03 (414 mg, 3.0 mmol), DM AC (15 ml) was protected by N2 and stirred at 150 C for 24 h. Then the solution was filtered and concentrated to be purified by chromatography column (EA: PE =1 :4) to afford 198 mg product (87%). LCMS (ESI) calc'd [M+H]+: 226.66, found: 227.1.
87% With caesium carbonate; In N,N-dimethyl acetamide; at 150.0℃; for 24.0h;Inert atmosphere; The mixture of i-2b(186 mg, lmmol), bromocyclopropane (1.2 g, 10.0 mmol), Cs2CO3 (414 mg, 3.0 mmol),DMAC (15 ml) was protected by N2 and stirred at 150 C for 24 h. Then the reaction mixture was filtered, concentrated, and purified by chromatography column (EA: PE =1:4) to afford 198 mg product (87%). LCMS (ESI) calc?d [M+H]: 226.66, found: 227.1.
  • 14
  • [ 176750-70-2 ]
  • [ 140-29-4 ]
  • 2-amino-5-chloro-3-phenyl-4H-chromen-4-one [ No CAS ]
  • 15
  • [ 176750-70-2 ]
  • [ 140-29-4 ]
  • 1-chlorochromeno[2,3-b]indol-11(6H)-one [ No CAS ]
  • 16
  • [ 176750-70-2 ]
  • 2-chloro-N-[3-fluoro-4-(methoxymethyl)phenyl]methyl}-6-(methoxymethyl)benzamide [ No CAS ]
  • 17
  • [ 176750-70-2 ]
  • [ 107-30-2 ]
  • [ 902143-88-8 ]
YieldReaction ConditionsOperation in experiment
97% With potassium carbonate; In N,N-dimethyl-formamide; at 20.0℃;Cooling with ice; Production Example 9-1 Methyl 2-chloro-6-(methoxymethyl)benzoate To a mixture of <strong>[176750-70-2]methyl 2-chloro-6-hydroxybenzoate</strong> (970 mg, 5,2 mmol) and N,N-dimethylformamide (10 mL) were sequentially added potassium carbonate (1.1 g, 7.8 mmol) and methoxymethyl chloride (0.41 mL, 5.4 mmol) under ice cooling and the resultant was stirred at room temperature for 3 hours. Potassium carbonate (0.36 g, 2.6 mmol) and methoxymethyl chloride (0.20 mL, 2.6 mmol) were sequentially added to the reaction mixture under ice cooling and the resultant was stirred overnight at room temperature. Water was added to the reaction mixture and the resultant was extracted with ethyl acetate. The organic layer was washed sequentially with water and brine and evaporated to remove the solvent under a reduced pressure. The residue was purified by filtration through NH silica gel to give the title compound (1.2 g, 97% yield). 1H-NMR Spectrum (CDCl3) delta (ppm): 3.47 (s, 3H) 3.46-3.48 (m, 3 H)3.95 (s, 3H) 5.19 (s, 2 H) 7.03-7.06 (m, 1 H) 7.06 -7.09 (m, 1 H) 7.24 -7.29 (m, 1 H).
  • 18
  • [ 176750-70-2 ]
  • [ 3260-90-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: potassium carbonate / N,N-dimethyl-formamide / 3 h / 50 °C 2: sodium hydroxide / methanol / 2 h / 20 °C 3: pyridine / 16 h / 140 °C 4: hydrogenchloride / methanol / 2 h / 100 °C
Multi-step reaction with 4 steps 1: potassium carbonate / N,N-dimethyl-formamide / 3 h / 50 °C 2: sodium hydroxide; lithium hydroxide monohydrate / methanol / 2 h / 20 °C 3: pyridine / 16 h / 140 °C 4: hydrogenchloride / lithium hydroxide monohydrate; methanol / 2 h / 100 °C
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