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[ CAS No. 3526-43-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3526-43-0
Chemical Structure| 3526-43-0
Chemical Structure| 3526-43-0
Structure of 3526-43-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3526-43-0 ]

CAS No. :3526-43-0 MDL No. :MFCD00025831
Formula : C14H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :WRDZMZGYHVUYRU-UHFFFAOYSA-N
M.W : 213.28 Pubchem ID :408377
Synonyms :

Calculated chemistry of [ 3526-43-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.73
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 2.95
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0837 mg/ml ; 0.000392 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.13 mg/ml ; 0.00061 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.5
Solubility : 0.000667 mg/ml ; 0.00000313 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 3526-43-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3526-43-0 ]

* 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 [ 3526-43-0 ]
  • Downstream synthetic route of [ 3526-43-0 ]

[ 3526-43-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3526-43-0 ]
  • [ 97207-47-1 ]
Reference: [1] Advanced Synthesis and Catalysis, 2016, vol. 358, # 22, p. 3534 - 3540
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