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[ CAS No. 1465-76-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1465-76-5
Chemical Structure| 1465-76-5
Chemical Structure| 1465-76-5
Structure of 1465-76-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1465-76-5 ]

CAS No. :1465-76-5 MDL No. :MFCD03411608
Formula : C9H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :NKPMJJGLSFUOPK-UHFFFAOYSA-N
M.W : 155.24 Pubchem ID :73840
Synonyms :

Calculated chemistry of [ 1465-76-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.31
TPSA : 20.31 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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.18
Solubility : 10.3 mg/ml ; 0.0665 mol/l
Class : Very soluble
Log S (Ali) : -0.7
Solubility : 30.7 mg/ml ; 0.198 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 3.18 mg/ml ; 0.0205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 1465-76-5 ]

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 [ 1465-76-5 ]

* 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 [ 1465-76-5 ]
  • Downstream synthetic route of [ 1465-76-5 ]

[ 1465-76-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1465-76-5 ]
  • [ 89167-34-0 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 22, p. 8602 - 8609
  • 2
  • [ 1465-76-5 ]
  • [ 71-43-2 ]
  • [ 57982-78-2 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1984, vol. 34, # 3, p. 233 - 240
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