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[ CAS No. 151004-92-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 151004-92-1
Chemical Structure| 151004-92-1
Chemical Structure| 151004-92-1
Structure of 151004-92-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 151004-92-1 ]

CAS No. :151004-92-1 MDL No. :MFCD03426333
Formula : C10H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OXFGRWIKQDSSLY-VIFPVBQESA-N
M.W : 177.20 Pubchem ID :726884
Synonyms :

Calculated chemistry of [ 151004-92-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.36
TPSA : 49.33 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) : -8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : -1.16
Log Po/w (WLOGP) : 0.25
Log Po/w (MLOGP) : -1.2
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.48
Solubility : 58.2 mg/ml ; 0.329 mol/l
Class : Very soluble
Log S (Ali) : 0.62
Solubility : 733.0 mg/ml ; 4.14 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.674 mg/ml ; 0.0038 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 151004-92-1 ]

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 [ 151004-92-1 ]

* 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 [ 151004-92-1 ]
  • Downstream synthetic route of [ 151004-92-1 ]

[ 151004-92-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 106181-28-6 ]
  • [ 151004-92-1 ]
  • [ 151004-93-2 ]
Reference: [1] Tetrahedron Asymmetry, 2007, vol. 18, # 12, p. 1428 - 1433
  • 2
  • [ 106181-28-6 ]
  • [ 151004-92-1 ]
  • [ 151004-93-2 ]
Reference: [1] Tetrahedron Asymmetry, 2007, vol. 18, # 12, p. 1428 - 1433
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