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[ CAS No. 4720-29-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4720-29-0
Chemical Structure| 4720-29-0
Chemical Structure| 4720-29-0
Structure of 4720-29-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4720-29-0 ]

CAS No. :4720-29-0 MDL No. :MFCD00020622
Formula : C10H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZQJXSIOFSZYGMH-UHFFFAOYSA-N
M.W : 165.23 Pubchem ID :78448
Synonyms :

Calculated chemistry of [ 4720-29-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.79
TPSA : 32.26 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.54
Solubility : 4.76 mg/ml ; 0.0288 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 8.74 mg/ml ; 0.0529 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.0542 mg/ml ; 0.000328 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 4720-29-0 ]

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 [ 4720-29-0 ]

* 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 [ 4720-29-0 ]
  • Downstream synthetic route of [ 4720-29-0 ]

[ 4720-29-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 100-44-7 ]
  • [ 156-87-6 ]
  • [ 16728-64-6 ]
  • [ 60058-22-2 ]
  • [ 4720-29-0 ]
Reference: [1] Synthetic Communications, 1995, vol. 25, # 6, p. 907 - 913
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