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[ CAS No. 26537-68-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 26537-68-8
Chemical Structure| 26537-68-8
Structure of 26537-68-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26537-68-8 ]

CAS No. :26537-68-8 MDL No. :MFCD01006722
Formula : C9H6O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BENJFDPHDCGUAQ-UHFFFAOYSA-N
M.W : 162.14 Pubchem ID :595655
Synonyms :

Calculated chemistry of [ 26537-68-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.17
TPSA : 50.44 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.513 mg/ml ; 0.00316 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.478 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.363 mg/ml ; 0.00224 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 26537-68-8 ]

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

Application In Synthesis of [ 26537-68-8 ]

* 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.

  • Downstream synthetic route of [ 26537-68-8 ]
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