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[ CAS No. 26455-31-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 26455-31-2
Chemical Structure| 26455-31-2
Chemical Structure| 26455-31-2
Structure of 26455-31-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 26455-31-2 ]

CAS No. :26455-31-2 MDL No. :MFCD01327671
Formula : C9H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GSOJVDNLACMALV-UHFFFAOYSA-N
M.W : 181.19 Pubchem ID :12625304
Synonyms :

Calculated chemistry of [ 26455-31-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.37
TPSA : 55.05 Ų

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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 0.16
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.244 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0442 mg/ml ; 0.000244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.826 mg/ml ; 0.00456 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 26455-31-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 26455-31-2 ]

* 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 [ 26455-31-2 ]
  • Downstream synthetic route of [ 26455-31-2 ]

[ 26455-31-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 26455-31-2 ]
  • [ 60515-72-2 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 17, p. 554
  • 2
  • [ 26455-31-2 ]
  • [ 7664-66-6 ]
Reference: [1] Org.Synth.Coll.Vol.III<1955>140,
[2] Patent: WO2013/149997, 2013, A1, . Location in patent: Page/Page column 43
  • 3
  • [ 100-17-4 ]
  • [ 26455-31-2 ]
  • [ 7664-66-6 ]
  • [ 104-94-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1987, # 1, p. 99 - 102
  • 4
  • [ 100-17-4 ]
  • [ 67-63-0 ]
  • [ 26455-31-2 ]
  • [ 7664-66-6 ]
  • [ 104-94-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1987, # 1, p. 99 - 102
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