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[ CAS No. 530-75-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 530-75-6
Chemical Structure| 530-75-6
Structure of 530-75-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 530-75-6 ]

CAS No. :530-75-6 MDL No. :MFCD00143537
Formula : C16H12O6 Boiling Point : -
Linear Structure Formula :- InChI Key :DDSFKIFGAPZBSR-UHFFFAOYSA-N
M.W : 300.26 Pubchem ID :10745
Synonyms :
Chemical Name :2-((2-Acetoxybenzoyl)oxy)benzoic acid

Calculated chemistry of [ 530-75-6 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.06
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.3
TPSA : 89.9 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.178 mg/ml ; 0.000592 mol/l
Class : Soluble
Log S (Ali) : -3.94
Solubility : 0.0345 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.04
Solubility : 0.0272 mg/ml ; 0.0000906 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.2

Safety of [ 530-75-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 530-75-6 ]

* 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 [ 530-75-6 ]
  • Downstream synthetic route of [ 530-75-6 ]

[ 530-75-6 ] Synthesis Path-Upstream   1~23

  • 1
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  • [ 36335-42-9 ]
  • [ 1466-82-6 ]
  • [ 530-75-6 ]
Reference: [1] Chemische Berichte, 1910, vol. 43, p. 2990[2] Chem. Zentralbl., 1911, vol. 82, # I, p. 1568
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[4] Chemische Berichte, 1911, vol. 44, p. 438[5] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 2
  • [ 552-94-3 ]
  • [ 108-24-7 ]
  • [ 530-75-6 ]
YieldReaction ConditionsOperation in experiment
5.5 g at 20℃; To a solution of salsalicylic acid (salsalate) (5.0 g, 19.37 mmol) in acetic anhydride (15.0 mL, 147.0 mmol) was added 3 drops of conc. H2SO4 and the mixture was stirred at RT for 16-20 h. The mixture was diluted with ice cold water (50 mL) and precipitated solid was filtered, washed with water (2×10 mL), hexanes (20 mL) and dried to afford 2- [2-(acetyloxy)benzoyl]oxy}benzoic acid, 11 (5.5 g, mmol) as white solid. Rf: 0.3 (50percent EtOAc/hexanes).
5.5 g at 20℃; To a solution of salsalicylic acid (salsalate) (5.0 g, 19.37 mmol) in acetic anhydride (15.0 mL, 147.0 mmol) was added 3 drops of cone. H2S04 and the mixture was stirred at RT for 16-20 h. The mixture was diluted with ice cold water (50 mL) and precipitated solid was filtered, washed with water ( 2 x 10 mL), hexanes (20 mL) and dried to afford 2-[2- (acetyloxy)benzoyl]oxy}benzoic acid, 11 (5.5 g, mmol) as white solid. Rf: 0.3 (50percent EtOAc/hexanes).
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 5, p. 2158 - 2161
[2] Patent: US2014/357680, 2014, A1, . Location in patent: Paragraph 0135-0136
[3] Patent: WO2014/195961, 2014, A1, . Location in patent: Paragraph 00125; 00126
  • 3
  • [ 552-94-3 ]
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Reference: [1] Chemische Berichte, 1919, vol. 52, p. 2226
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1115
  • 4
  • [ 50-78-2 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1116
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1116
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1116
[4] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1117
[5] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1115
[6] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1117
[7] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1115
[8] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1115
  • 5
  • [ 1466-82-6 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[2] Chemische Berichte, 1911, vol. 44, p. 438[3] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 6
  • [ 36335-42-9 ]
  • [ 54-21-7 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[2] Chemische Berichte, 1911, vol. 44, p. 438[3] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
[4] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[5] Chemische Berichte, 1911, vol. 44, p. 438[6] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 7
  • [ 36335-42-9 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[2] Chemische Berichte, 1911, vol. 44, p. 438[3] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 8
  • [ 1466-82-6 ]
  • [ 54-21-7 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[2] Chemische Berichte, 1911, vol. 44, p. 438[3] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 9
  • [ 1466-82-6 ]
  • [ 69-72-7 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[2] Chemische Berichte, 1911, vol. 44, p. 438[3] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 10
  • [ 36335-42-9 ]
  • [ 69-72-7 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[2] Chemische Berichte, 1911, vol. 44, p. 438[3] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 11
  • [ 69-72-7 ]
  • [ 5538-51-2 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1115
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 9, p. 928
  • 12
  • [ 50-78-2 ]
  • [ 552-94-3 ]
  • [ 530-75-6 ]
  • [ 69-72-7 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1982, vol. 71, # 10, p. 1096 - 1101
  • 13
  • [ 50-78-2 ]
  • [ 552-94-3 ]
  • [ 530-75-6 ]
  • [ 85539-30-6 ]
  • [ 85531-17-5 ]
  • [ 69-72-7 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1983, vol. 72, # 3, p. 322 - 323
  • 14
  • [ 121-69-7 ]
  • [ 50-78-2 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1117
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1115
  • 15
  • [ 36335-42-9 ]
  • [ 54-21-7 ]
  • [ 67-64-1 ]
  • [ 530-75-6 ]
Reference: [1] Chemische Berichte, 1910, vol. 43, p. 2990[2] Chem. Zentralbl., 1911, vol. 82, # I, p. 1568
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[4] Chemische Berichte, 1911, vol. 44, p. 438[5] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
[6] Chemische Berichte, vol. 44, p. 439
  • 16
  • [ 110-86-1 ]
  • [ 1466-82-6 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[2] Chemische Berichte, 1911, vol. 44, p. 438[3] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 17
  • [ 110-86-1 ]
  • [ 36335-42-9 ]
  • [ 1466-82-6 ]
  • [ 530-75-6 ]
Reference: [1] Chemische Berichte, 1910, vol. 43, p. 2990[2] Chem. Zentralbl., 1911, vol. 82, # I, p. 1568
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[4] Chemische Berichte, 1911, vol. 44, p. 438[5] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 18
  • [ 110-86-1 ]
  • [ 50-78-2 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1117
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1115
  • 19
  • [ 64-17-5 ]
  • [ 36335-42-9 ]
  • [ 54-21-7 ]
  • [ 530-75-6 ]
Reference: [1] Chemische Berichte, 1910, vol. 43, p. 2990[2] Chem. Zentralbl., 1911, vol. 82, # I, p. 1568
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[4] Chemische Berichte, 1911, vol. 44, p. 438[5] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 20
  • [ 36335-42-9 ]
  • [ 121-69-7 ]
  • [ 69-72-7 ]
  • [ 530-75-6 ]
Reference: [1] Chemische Berichte, 1910, vol. 43, p. 2990[2] Chem. Zentralbl., 1911, vol. 82, # I, p. 1568
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[4] Chemische Berichte, 1911, vol. 44, p. 438[5] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 21
  • [ 1466-82-6 ]
  • [ 530-75-6 ]
  • [ 64-19-7 ]
Reference: [1] Journal of the American Pharmaceutical Association (1912-1977), 1959, vol. 48, p. 684,686, 689
  • 22
  • [ 1466-82-6 ]
  • [ 121-69-7 ]
  • [ 69-72-7 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[2] Chemische Berichte, 1911, vol. 44, p. 438[3] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
  • 23
  • [ 1466-82-6 ]
  • [ 54-21-7 ]
  • [ 67-64-1 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1118
[2] Chemische Berichte, 1911, vol. 44, p. 438[3] Chem. Zentralbl., 1938, vol. 109, # I, p. 1082
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