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[ CAS No. 51264-76-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 51264-76-7
Chemical Structure| 51264-76-7
Chemical Structure| 51264-76-7
Structure of 51264-76-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51264-76-7 ]

CAS No. :51264-76-7 MDL No. :MFCD01835931
Formula : C11H12O5 Boiling Point : -
Linear Structure Formula :- InChI Key :BALVFSVIEQRSSY-UHFFFAOYSA-N
M.W : 224.21 Pubchem ID :801537
Synonyms :

Calculated chemistry of [ 51264-76-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.2
TPSA : 72.83 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) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 2.95 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (Ali) : -2.35
Solubility : 1.01 mg/ml ; 0.0045 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.882 mg/ml ; 0.00394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 51264-76-7 ]

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 [ 51264-76-7 ]

* 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 [ 51264-76-7 ]
  • Downstream synthetic route of [ 51264-76-7 ]

[ 51264-76-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 121-32-4 ]
  • [ 5292-43-3 ]
  • [ 51264-76-7 ]
Reference: [1] Patent: US5523302, 1996, A,
  • 2
  • [ 121-32-4 ]
  • [ 79-11-8 ]
  • [ 51264-76-7 ]
Reference: [1] Archiv der Pharmazie, 2015, vol. 348, # 6, p. 421 - 432
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