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[ CAS No. 15573-67-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 15573-67-8
Chemical Structure| 15573-67-8
Chemical Structure| 15573-67-8
Structure of 15573-67-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15573-67-8 ]

CAS No. :15573-67-8 MDL No. :MFCD13192798
Formula : C8H6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :KXFJZKUFXHWWAJ-UHFFFAOYSA-N
M.W : 166.13 Pubchem ID :355
Synonyms :
4-Hydroxyphenylglyoxylic acid;4-HPGA;4-Hydroxyphenylglyoxylate, 4-Hydroxyphenylglyoxylic acid, para-Hydroxybenzoylformic acid, Pisolithin A
Chemical Name :2-(4-Hydroxyphenyl)-2-oxoacetic acid

Calculated chemistry of [ 15573-67-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.43
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.6
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 3.17 mg/ml ; 0.0191 mol/l
Class : Very soluble
Log S (Ali) : -2.12
Solubility : 1.25 mg/ml ; 0.00751 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.14
Solubility : 12.1 mg/ml ; 0.0729 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 15573-67-8 ]

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

Application In Synthesis of [ 15573-67-8 ]

* 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 [ 15573-67-8 ]
  • Downstream synthetic route of [ 15573-67-8 ]

[ 15573-67-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 15573-67-8 ]
  • [ 1198-84-1 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1910, vol. 70, p. 356
[2] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1910, vol. 65, p. 409
  • 2
  • [ 67-56-1 ]
  • [ 15573-67-8 ]
  • [ 38250-16-7 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 4, p. 521 - 525
[2] Phytochemistry (Elsevier), 1991, vol. 30, # 4, p. 1113 - 1118
  • 3
  • [ 15573-67-8 ]
  • [ 32462-30-9 ]
Reference: [1] Chemical communications (Cambridge, England), 2001, # 18, p. 1752 - 1753
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