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[ CAS No. 325142-84-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 325142-84-5
Chemical Structure| 325142-84-5
Structure of 325142-84-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 325142-84-5 ]

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Product Details of [ 325142-84-5 ]

CAS No. :325142-84-5 MDL No. :MFCD05863915
Formula : C13H19BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DMKREZLZDOSDQU-UHFFFAOYSA-N
M.W : 234.10 Pubchem ID :11413643
Synonyms :

Calculated chemistry of [ 325142-84-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.41
TPSA : 27.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.136 mg/ml ; 0.000582 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.177 mg/ml ; 0.000756 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0173 mg/ml ; 0.000074 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.93

Safety of [ 325142-84-5 ]

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 [ 325142-84-5 ]

* 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 [ 325142-84-5 ]
  • Downstream synthetic route of [ 325142-84-5 ]

[ 325142-84-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 325142-84-5 ]
  • [ 10365-98-7 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 35, p. 6657 - 6660
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