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[ CAS No. 48150-45-4 ] {[proInfo.proName]}

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Chemical Structure| 48150-45-4
Chemical Structure| 48150-45-4
Structure of 48150-45-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 48150-45-4 ]

CAS No. :48150-45-4 MDL No. :MFCD09475805
Formula : C10H12BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GBBUBIKYAQLESK-UHFFFAOYSA-N
M.W : 205.02 Pubchem ID :3016474
Synonyms :

Calculated chemistry of [ 48150-45-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 59.72
TPSA : 69.56 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : -0.31
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : -0.64
Consensus Log Po/w : 0.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 3.61 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (Ali) : -2.02
Solubility : 1.96 mg/ml ; 0.00958 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.53 mg/ml ; 0.00745 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 48150-45-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 48150-45-4 ]

* 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 [ 48150-45-4 ]
  • Downstream synthetic route of [ 48150-45-4 ]

[ 48150-45-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 920-46-7 ]
  • [ 48150-45-4 ]
Reference: [1] New Journal of Chemistry, 2013, vol. 37, # 3, p. 796 - 803
  • 2
  • [ 79-41-4 ]
  • [ 30418-59-8 ]
  • [ 48150-45-4 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 15, p. 7133 - 7141
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