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[ CAS No. 532391-31-4 ] {[proInfo.proName]}

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Chemical Structure| 532391-31-4
Chemical Structure| 532391-31-4
Structure of 532391-31-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 532391-31-4 ]

CAS No. :532391-31-4 MDL No. :MFCD05663507
Formula : C12H18BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JEJYNUCGRAHMDO-UHFFFAOYSA-N
M.W : 235.09 Pubchem ID :17750166
Synonyms :

Calculated chemistry of [ 532391-31-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.58
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.2
TPSA : 40.58 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.395 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.559 mg/ml ; 0.00238 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.0409 mg/ml ; 0.000174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.05

Safety of [ 532391-31-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 532391-31-4 ]

* 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 [ 532391-31-4 ]
  • Downstream synthetic route of [ 532391-31-4 ]

[ 532391-31-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 76-09-5 ]
  • [ 163105-90-6 ]
  • [ 532391-31-4 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 6, p. 1346 - 1349
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