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[ CAS No. 532-32-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 532-32-1
Chemical Structure| 532-32-1
Structure of 532-32-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 532-32-1 ]

CAS No. :532-32-1 MDL No. :MFCD00012463
Formula : C7H5NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WXMKPNITSTVMEF-UHFFFAOYSA-M
M.W : 144.10 Pubchem ID :517055
Synonyms :

Calculated chemistry of [ 532-32-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.46
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.15
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 0.05
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : -1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.74 mg/ml ; 0.00513 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.667 mg/ml ; 0.00463 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.72
Solubility : 2.72 mg/ml ; 0.0189 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 532-32-1 ]

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

Application In Synthesis of [ 532-32-1 ]

* 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 [ 532-32-1 ]
  • Downstream synthetic route of [ 532-32-1 ]

[ 532-32-1 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 532-32-1 ]
  • [ 141-78-6 ]
  • [ 556-08-1 ]
YieldReaction ConditionsOperation in experiment
48% at 75 - 135℃; for 26 h; p-acetamidobenzoic acid Starting Materials Ethyl Acetate 0.75 mol Sodium p-aminobenzoate 0.25 mol Sodium methoxide (catalyst) 0.25 mol Ethylene Glycol 150 g. Operating Conditions Pressure Atmospheric Temperature/time regime 75° C./8 h.; then 90° C./2 h.; then 110° C./9 h.; then 120-125° C./2.5 h.; then 135° C./4.5 h. Reaction Progress Monitored by TLC Work-up The reaction mass was allowed to cool to 40° C., transferred to a beaker, diluted with water to a total volume of 500 mL, pH adjusted to 2-3 by addition of 51.3 g. concentrated hydrochloric acid, cooled to 10° C., stirred during 30 min at that temperature and filtered. The filter cake was later drained, washed with 100 mL cold water, drained thoroughly and dried at 60-68° C. to constant weight. 21.5 g. of crys- tals (m.p. 258-259° C. (dec.))were obtained (literature 252° C.) Yield 48percent
Reference: [1] Patent: US2005/27120, 2005, A1, . Location in patent: Page/Page column 10
  • 2
  • [ 532-32-1 ]
  • [ 6066-82-6 ]
  • [ 23405-15-4 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 52, p. 12701 - 12709
  • 3
  • [ 532-32-1 ]
  • [ 49715-04-0 ]
  • [ 5335-05-7 ]
YieldReaction ConditionsOperation in experiment
92% With tetra(n-butyl)ammonium hydrogensulfate; sodium hydrogencarbonate In dichloromethane; water for 3 h; Preparation of chloromethyl benzoate (5) Sodium benzoate (4.8 g 33.3 mmol), sodium bicarbonate (8.4 g 100.0 mmol) and tetrabutylammonium sulfate (1.1 g, 3.3 mmol) were dissolved in water (70 rtiL). Dichloromethane (70 niL) was added followed by chloromethyl chlorosulfonate (4.2 mL, 40.3 mmol). The resulting mixture (a biphasic solution) was vigorously stirred for 3 hours. The phases were separated. The organic phase was washed with water (2 χ 50 mL) and dried over anliydrous magnesium sulfate. The solution was filtered through a small plug of silica (5 g) and evaporated under reduced pressure at < 30 °C yielding compound 5 as colorless liquid (5.2 g, 92percent). The analytical data for compound 5 were identical to those reported in literature (e.g. , Baudy et al , J. Med. Chem, 2009, 52, 771).
Reference: [1] Patent: WO2014/144285, 2014, A1, . Location in patent: Paragraph 000349; 000350
  • 4
  • [ 532-32-1 ]
  • [ 67319-03-3 ]
  • [ 87495-23-6 ]
  • [ 111410-35-6 ]
  • [ 56-34-8 ]
  • [ 554-68-7 ]
  • [ 7647-14-5 ]
Reference: [1] Inorganic Chemistry, [2] Inorganic Chemistry, 1988, vol. 27, p. 149 - 156
  • 5
  • [ 532-32-1 ]
  • [ 140381-05-1 ]
  • [ 122567-97-9 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 8, p. 729 - 732
  • 6
  • [ 532-32-1 ]
  • [ 122567-97-9 ]
Reference: [1] Tetrahedron Letters, 1995, vol. 36, # 44, p. 7957 - 7960
  • 7
  • [ 532-32-1 ]
  • [ 7720-19-6 ]
  • [ 54-21-7 ]
  • [ 114-63-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1993, vol. 41, # 10, p. 1842 - 1845
  • 8
  • [ 532-32-1 ]
  • [ 54-21-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 1, p. 163 - 166
  • 9
  • [ 532-32-1 ]
  • [ 924-80-1 ]
  • [ 6938-51-8 ]
  • [ 2386-57-4 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 19, p. 4230 - 4234
  • 10
  • [ 532-32-1 ]
  • [ 7720-19-6 ]
  • [ 54-21-7 ]
  • [ 114-63-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1993, vol. 41, # 10, p. 1842 - 1845
  • 11
  • [ 532-32-1 ]
  • [ 112220-68-5 ]
  • [ 75-05-8 ]
  • [ 72287-26-4 ]
  • [ 494829-01-5 ]
  • [ 494828-96-5 ]
Reference: [1] Journal of Organometallic Chemistry, 2002, vol. 658, # 1-2, p. 159 - 168
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