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[ CAS No. 54-21-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 54-21-7
Chemical Structure| 54-21-7
Structure of 54-21-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54-21-7 ]

CAS No. :54-21-7 MDL No. :MFCD00002440
Formula : C7H5NaO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ABBQHOQBGMUPJH-UHFFFAOYSA-M
M.W : 160.10 Pubchem ID :16760658
Synonyms :
Salicylic acid sodium salt;2-Hydroxybenzoic acid sodium salt;Magsalyl;Kerosal;Kerasalicyl

Calculated chemistry of [ 54-21-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.48
TPSA : 60.36 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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.28
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : -0.24
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : -0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.408 mg/ml ; 0.00255 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.11 mg/ml ; 0.000686 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.17
Solubility : 10.9 mg/ml ; 0.0681 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 54-21-7 ]

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

Application In Synthesis of [ 54-21-7 ]

* 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 [ 54-21-7 ]
  • Downstream synthetic route of [ 54-21-7 ]

[ 54-21-7 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 54-21-7 ]
  • [ 2136-89-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1927, vol. 454, p. 78,103
  • 2
  • [ 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
  • 3
  • [ 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
  • 4
  • [ 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
  • 5
  • [ 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
  • 6
  • [ 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
  • 7
  • [ 54-21-7 ]
  • [ 88-10-8 ]
  • [ 19311-91-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, # 6, p. 1115 - 1119[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 6, p. 1287 - 1291
  • 8
  • [ 54-21-7 ]
  • [ 19311-91-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, # 6, p. 1115 - 1119[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 6, p. 1287 - 1291
  • 9
  • [ 69-72-7 ]
  • [ 54-21-7 ]
Reference: [1] Russian Journal of Applied Chemistry, 1996, vol. 69, # 2, p. 211 - 215
[2] Patent: WO2015/161510, 2015, A1, . Location in patent: Paragraph 00219; 00220
  • 10
  • [ 17264-78-7 ]
  • [ 54-21-7 ]
Reference: [1] Synthesis, 2000, # 2, p. 243 - 246
  • 11
  • [ 124-38-9 ]
  • [ 139-02-6 ]
  • [ 54-21-7 ]
  • [ 114-63-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 1, p. 279 - 280
[2] Tetrahedron Letters, 2007, vol. 48, # 30, p. 5309 - 5311
  • 12
  • [ 118-55-8 ]
  • [ 54-21-7 ]
Reference: [1] Journal of Molecular Catalysis A: Chemical, 2014, vol. 396, p. 23 - 30
  • 13
  • [ 199009-79-5 ]
  • [ 51166-71-3 ]
  • [ 54-21-7 ]
Reference: [1] Langmuir, 2010, vol. 26, # 13, p. 10561 - 10571
  • 14
  • [ 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
  • 15
  • [ 532-32-1 ]
  • [ 54-21-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 1, p. 163 - 166
  • 16
  • [ 3878-46-4 ]
  • [ 139-02-6 ]
  • [ 54-21-7 ]
  • [ 103-73-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1883, vol. <2> 27, p. 43
  • 17
  • [ 139-02-6 ]
  • [ 89-83-8 ]
  • [ 54-21-7 ]
  • [ 103-73-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1883, vol. <2> 27, p. 504
  • 18
  • [ 102-09-0 ]
  • [ 141-52-6 ]
  • [ 54-21-7 ]
  • [ 103-73-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1883, vol. <2> 27, p. 43
  • 19
  • [ 124-38-9 ]
  • [ 139-02-6 ]
  • [ 54-21-7 ]
  • [ 114-63-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 1, p. 279 - 280
[2] Tetrahedron Letters, 2007, vol. 48, # 30, p. 5309 - 5311
  • 20
  • [ 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
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