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[ CAS No. 114-63-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 114-63-6
Chemical Structure| 114-63-6
Structure of 114-63-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114-63-6 ]

CAS No. :114-63-6 MDL No. :MFCD00016530
Formula : C7H5NaO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZLVSYODPTJZFMK-UHFFFAOYSA-M
M.W : 160.10 Pubchem ID :16219477
Synonyms :
Chemical Name :Sodium 4-hydroxybenzoate

Calculated chemistry of [ 114-63-6 ]

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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.99
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : -0.24
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : -0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.09 mg/ml ; 0.00683 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.557 mg/ml ; 0.00348 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 [ 114-63-6 ]

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 [ 114-63-6 ]

* 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 [ 114-63-6 ]
  • Downstream synthetic route of [ 114-63-6 ]

[ 114-63-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 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
  • 2
  • [ 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
  • 3
  • [ 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
  • 4
  • [ 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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