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[ CAS No. 766-36-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 766-36-9
Chemical Structure| 766-36-9
Structure of 766-36-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 766-36-9 ]

CAS No. :766-36-9 MDL No. :MFCD00173861
Formula : C7H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :YCTNTSVMJWIYTQ-UHFFFAOYSA-N
M.W : 125.17 Pubchem ID :854146
Synonyms :

Calculated chemistry of [ 766-36-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.09
TPSA : 29.1 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) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : 0.46
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.78
Solubility : 20.6 mg/ml ; 0.165 mol/l
Class : Very soluble
Log S (Ali) : -0.55
Solubility : 35.6 mg/ml ; 0.284 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.15 mg/ml ; 0.0092 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 766-36-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 766-36-9 ]

* 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 [ 766-36-9 ]
  • Downstream synthetic route of [ 766-36-9 ]

[ 766-36-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 766-36-9 ]
  • [ 93479-97-1 ]
Reference: [1] Patent: CN108383768, 2018, A,
  • 2
  • [ 766-36-9 ]
  • [ 119018-29-0 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 26, p. 4853 - 4855
[2] Synlett, 2017, vol. 28, # 18, p. 2495 - 2498
[3] Patent: CN108383768, 2018, A,
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