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[ CAS No. 88496-88-2 ] {[proInfo.proName]}

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Chemical Structure| 88496-88-2
Chemical Structure| 88496-88-2
Structure of 88496-88-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 88496-88-2 ]

CAS No. :88496-88-2 MDL No. :MFCD06656265
Formula : C4H11BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MACOIFNUPFKZEI-UHFFFAOYSA-N
M.W : 101.94 Pubchem ID :15568382
Synonyms :

Calculated chemistry of [ 88496-88-2 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.48
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 : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -1.53
Consensus Log Po/w : -0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 13.6 mg/ml ; 0.133 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 5.31 mg/ml ; 0.0521 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.08
Solubility : 122.0 mg/ml ; 1.19 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 88496-88-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 88496-88-2 ]

* 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 [ 88496-88-2 ]
  • Downstream synthetic route of [ 88496-88-2 ]

[ 88496-88-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 121-43-7 ]
  • [ 671795-46-3 ]
  • [ 88496-88-2 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 5179
  • 2
  • [ 75-05-8 ]
  • [ 88496-88-2 ]
Reference: [1] Russian Journal of General Chemistry, 1997, vol. 67, # 6, p. 979 - 980
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