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[ CAS No. 7697-29-2 ] {[proInfo.proName]}

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Chemical Structure| 7697-29-2
Chemical Structure| 7697-29-2
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Product Details of [ 7697-29-2 ]

CAS No. :7697-29-2 MDL No. :MFCD00045853
Formula : C8H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MRUKIIWRMSYKML-UHFFFAOYSA-N
M.W : 170.59 Pubchem ID :282989
Synonyms :

Calculated chemistry of [ 7697-29-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
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 : 43.38
TPSA : 37.3 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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.154 mg/ml ; 0.000905 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.083 mg/ml ; 0.000487 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.29 mg/ml ; 0.0017 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 7697-29-2 ]

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 [ 7697-29-2 ]

* 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.

  • Upstream synthesis route of [ 7697-29-2 ]
  • Downstream synthetic route of [ 7697-29-2 ]

[ 7697-29-2 ] Synthesis Path-Upstream   1~24

  • 1
  • [ 7697-29-2 ]
  • [ 917-54-4 ]
  • [ 37074-39-8 ]
Reference: [1] Patent: US2010/168079, 2010, A1, . Location in patent: Page/Page column 20
  • 2
  • [ 95-66-9 ]
  • [ 7697-29-2 ]
Reference: [1] DRP/DRBP Org.Chem.,
[2] Journal of Chemical Education, 1938, vol. 15, p. 217
[3] Journal of Organic Chemistry, 1961, vol. 26, p. 762 - 765
[4] Journal of Organic Chemistry, 1967, vol. 32, p. 134 - 136
[5] Journal of the American Chemical Society, 1959, vol. 81, p. 5641,5644
  • 3
  • [ 74-11-3 ]
  • [ 74-88-4 ]
  • [ 7697-29-2 ]
  • [ 7499-07-2 ]
  • [ 58231-16-6 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 4, p. 1501 - 1504
  • 4
  • [ 103038-95-5 ]
  • [ 7697-29-2 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 4314
  • 5
  • [ 101349-71-7 ]
  • [ 7697-29-2 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5641,5644
  • 6
  • [ 117890-58-1 ]
  • [ 7697-29-2 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5641,5644
  • 7
  • [ 598-30-1 ]
  • [ 74-11-3 ]
  • [ 74-88-4 ]
  • [ 7697-29-2 ]
  • [ 90269-48-0 ]
  • [ 7499-07-2 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 4, p. 1501 - 1504
  • 8
  • [ 38227-87-1 ]
  • [ 74-11-3 ]
  • [ 74-88-4 ]
  • [ 7697-29-2 ]
  • [ 58231-16-6 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 4, p. 1501 - 1504
  • 9
  • [ 95-68-1 ]
  • [ 7697-29-2 ]
Reference: [1] Journal of Organic Chemistry, 1967, vol. 32, p. 134 - 136
  • 10
  • [ 84797-75-1 ]
  • [ 7697-29-2 ]
  • [ 93126-03-5 ]
  • [ 84658-93-5 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1984, vol. 23, # 9, p. 815 - 817
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1984, vol. 23, # 9, p. 815 - 817
[3] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1984, vol. 23, # 9, p. 815 - 817
  • 11
  • [ 42044-84-8 ]
  • [ 7697-29-2 ]
Reference: [1] Australian Journal of Chemistry, 1973, vol. 26, p. 1337 - 1351
  • 12
  • [ 15146-01-7 ]
  • [ 7697-29-2 ]
Reference: [1] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1946, vol. 15, # 5, p. 20
  • 13
  • [ 2486-70-6 ]
  • [ 7697-29-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1867, vol. 144, p. 182
  • 14
  • [ 67-66-3 ]
  • [ 93-51-6 ]
  • [ 7697-29-2 ]
Reference: [1] Australian Journal of Chemistry, 1973, vol. 26, p. 1337 - 1351
  • 15
  • [ 3113-71-1 ]
  • [ 7697-29-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1867, vol. 144, p. 182
  • 16
  • [ 535-77-3 ]
  • [ 7697-29-2 ]
Reference: [1] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1946, vol. 15, # 5, p. 20
  • 17
  • [ 37074-39-8 ]
  • [ 7697-29-2 ]
  • [ 2845-85-4 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1891, vol. <2> 43, p. 359
  • 18
  • [ 19482-16-7 ]
  • [ 7697-29-2 ]
Reference: [1] Chemische Berichte, 1888, vol. 21, p. 1098
  • 19
  • [ 89032-08-6 ]
  • [ 7697-37-2 ]
  • [ 7697-29-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1921, vol. <4> 29, p. 290,291, 292
  • 20
  • [ 337507-81-0 ]
  • [ 7697-37-2 ]
  • [ 7697-29-2 ]
Reference: [1] Chemische Berichte, 1927, vol. 60, p. 2281
  • 21
  • [ 37074-39-8 ]
  • [ 7697-29-2 ]
  • [ 2845-85-4 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1891, vol. <2> 43, p. 359
  • 22
  • [ 7697-29-2 ]
  • [ 74-88-4 ]
  • [ 91367-05-4 ]
YieldReaction ConditionsOperation in experiment
93% With caesium carbonate In N,N-dimethyl-formamide at 20 - 23℃; EXAMPLES Preparation 1Methyl 4-chloro-3-methylbenzoateTo a solution of 4~chloro-3-methylbenzoic acid (25 g) in DMF (550 ml) under a dry atmosphere was added portion wise 50 g of caesium carbonate and then slowly, 10,95 ml of methyl iodide. Temperature rose from 200C to 23 0C. The reaction mixture was stirred at room temperature overnight. The mixture was cooled to 10 0C and then 800 ml of an aqueous solution of NaHCO3 (2percent) and 600 ml of ethyl acetate were successively added. The aqueous layer was separated, extracted again with 400 ml of ethyl acetate. The .bul. combined organic layers were washed successively with 2x250 ml of an aqueous solution of NaHCO3 (2percent), then 2x250 ml of aqueous solution of NaCl (2percent), dried over Na2SO4 and concentrated in vacuum. The residue was purified by distillation to afford 25.31 g of a clear yellow liquid (b.p.: 78 °C/0.08 mbar). Yield: 93percentT.L.C.: Silica gel, eluents: cyclohexane-ethyl acetate 75/25
Reference: [1] Patent: WO2006/79857, 2006, A1, . Location in patent: Page/Page column 6
[2] Patent: US2010/69384, 2010, A1, . Location in patent: Page/Page column 9-10
  • 23
  • [ 67-56-1 ]
  • [ 7697-29-2 ]
  • [ 91367-05-4 ]
YieldReaction ConditionsOperation in experiment
90.1% for 8 h; Reflux 4-chloro-3-methyl benzoic acid 5.2 g (0.03 mol), CH3OH 40 mLand H2SO4 1 mL were refluxed for 8 h. After completion of the reaction as indicated by TLC. The solvent was evaporated under reduced pressure and the residue was dissolved in ethyl acetate 100 mL. Then the liquid was washed with saturated Na2CO3, waterand saturated NaCl successively. The organic layer was dried over anhydrous Na2SO4 and concentrated. The residue was dried to afford X13 5.1 g (90.1 percent), mp: 76-78 °C.
Reference: [1] European Journal of Medicinal Chemistry, 2015, vol. 90, p. 170 - 183
  • 24
  • [ 7697-29-2 ]
  • [ 1044920-98-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 2015, vol. 90, p. 170 - 183
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