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[ CAS No. 67686-01-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 67686-01-5
Chemical Structure| 67686-01-5
Chemical Structure| 67686-01-5
Structure of 67686-01-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67686-01-5 ]

CAS No. :67686-01-5 MDL No. :MFCD00831014
Formula : C13H19NO Boiling Point : -
Linear Structure Formula :- InChI Key :FLQPYEOKVZYXRL-UHFFFAOYSA-N
M.W : 205.30 Pubchem ID :736802
Synonyms :

Calculated chemistry of [ 67686-01-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.11
TPSA : 23.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.901 mg/ml ; 0.00439 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 2.4 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.13
Solubility : 0.152 mg/ml ; 0.00074 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 67686-01-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67686-01-5 ]

* 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 [ 67686-01-5 ]
  • Downstream synthetic route of [ 67686-01-5 ]

[ 67686-01-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67686-01-5 ]
  • [ 120014-07-5 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 4, p. 731 - 735
[2] Asian Journal of Chemistry, 2017, vol. 29, # 9, p. 1999 - 2004
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