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[ CAS No. 849052-26-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 849052-26-2
Chemical Structure| 849052-26-2
Structure of 849052-26-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 849052-26-2 ]

CAS No. :849052-26-2 MDL No. :MFCD06798108
Formula : C4H9BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MIUALDDWOKMYDA-UHFFFAOYSA-N
M.W : 99.92 Pubchem ID :16217845
Synonyms :

Calculated chemistry of [ 849052-26-2 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 28.36
TPSA : 40.46 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 : Yes
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.01
Log Po/w (MLOGP) : -0.57
Log Po/w (SILICOS-IT) : -1.1
Consensus Log Po/w : -0.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.68
Solubility : 21.0 mg/ml ; 0.21 mol/l
Class : Very soluble
Log S (Ali) : -0.87
Solubility : 13.5 mg/ml ; 0.136 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.43
Solubility : 269.0 mg/ml ; 2.69 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 849052-26-2 ]

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 [ 849052-26-2 ]

* 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 [ 849052-26-2 ]
  • Downstream synthetic route of [ 849052-26-2 ]

[ 849052-26-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1065010-88-9 ]
  • [ 328-70-1 ]
  • [ 849052-26-2 ]
  • [ 1372168-68-7 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 17, p. 7431 - 7441
  • 2
  • [ 1065010-88-9 ]
  • [ 7732-18-5 ]
  • [ 849052-26-2 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 17, p. 7431 - 7441
  • 3
  • [ 1065010-88-9 ]
  • [ 849052-26-2 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 17, p. 7431 - 7441
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