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[ CAS No. 97455-61-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 97455-61-3
Chemical Structure| 97455-61-3
Chemical Structure| 97455-61-3
Structure of 97455-61-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 97455-61-3 ]

CAS No. :97455-61-3 MDL No. :MFCD11553587
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ROARRKDOMGZNFY-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :15067098
Synonyms :

Calculated chemistry of [ 97455-61-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.92
TPSA : 39.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.74 mg/ml ; 0.0247 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 6.0 mg/ml ; 0.0397 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.491 mg/ml ; 0.00325 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 97455-61-3 ]

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 [ 97455-61-3 ]

* 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 [ 97455-61-3 ]
  • Downstream synthetic route of [ 97455-61-3 ]

[ 97455-61-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 85259-10-5 ]
  • [ 97455-61-3 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1982, vol. 30, # 10, p. 3601 - 3616
  • 2
  • [ 5326-23-8 ]
  • [ 97455-61-3 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1985, vol. 126, p. 259 - 268
  • 3
  • [ 97455-65-7 ]
  • [ 97455-61-3 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1985, vol. 126, p. 259 - 268
  • 4
  • [ 31594-45-3 ]
  • [ 97455-61-3 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1982, vol. 30, # 10, p. 3601 - 3616
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