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[ CAS No. 944059-24-9 ] {[proInfo.proName]}

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Chemical Structure| 944059-24-9
Chemical Structure| 944059-24-9
Structure of 944059-24-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 944059-24-9 ]

CAS No. :944059-24-9 MDL No. :MFCD08234881
Formula : C7H7BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KCHKRCSVKZQYCA-UHFFFAOYSA-N
M.W : 161.95 Pubchem ID :45480257
Synonyms :

Calculated chemistry of [ 944059-24-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 45.92
TPSA : 69.14 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) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : -0.76
Log Po/w (MLOGP) : -0.75
Log Po/w (SILICOS-IT) : -0.58
Consensus Log Po/w : -0.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.47
Solubility : 5.47 mg/ml ; 0.0338 mol/l
Class : Very soluble
Log S (Ali) : -1.23
Solubility : 9.51 mg/ml ; 0.0587 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.62 mg/ml ; 0.0162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 944059-24-9 ]

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 [ 944059-24-9 ]

* 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 [ 944059-24-9 ]
  • Downstream synthetic route of [ 944059-24-9 ]

[ 944059-24-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 183208-35-7 ]
  • [ 944059-24-9 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 13, p. 6427 - 6439
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