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[ CAS No. 13754-38-6 ] {[proInfo.proName]}

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Chemical Structure| 13754-38-6
Chemical Structure| 13754-38-6
Structure of 13754-38-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13754-38-6 ]

CAS No. :13754-38-6 MDL No. :MFCD00810192
Formula : C11H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :VUNXBQRNMNVUMV-UHFFFAOYSA-N
M.W :190.24 Pubchem ID :762654
Synonyms :
Benzoylpiperazine

Calculated chemistry of [ 13754-38-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.47
TPSA : 32.34 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) : -7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : -0.12
Log Po/w (WLOGP) : -0.03
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 0.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.13
Solubility : 14.1 mg/ml ; 0.0743 mol/l
Class : Very soluble
Log S (Ali) : -0.11
Solubility : 149.0 mg/ml ; 0.784 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.272 mg/ml ; 0.00143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 13754-38-6 ]

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 [ 13754-38-6 ]

* 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 [ 13754-38-6 ]
  • Downstream synthetic route of [ 13754-38-6 ]

[ 13754-38-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-85-0 ]
  • [ 36228-61-2 ]
  • [ 626-64-2 ]
  • [ 13754-38-6 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2011, vol. 32, # 6, p. 1907 - 1911
[2] Bulletin of the Korean Chemical Society, 2016, vol. 37, # 10, p. 1577 - 1581
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