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[ CAS No. 371764-64-6 ] {[proInfo.proName]}

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Chemical Structure| 371764-64-6
Chemical Structure| 371764-64-6
Structure of 371764-64-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 371764-64-6 ]

CAS No. :371764-64-6 MDL No. :MFCD03095174
Formula : C9H8BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KATIRQRAVXTBNY-UHFFFAOYSA-N
M.W : 172.98 Pubchem ID :2762748
Synonyms :

Calculated chemistry of [ 371764-64-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.57
TPSA : 53.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : -0.09
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -0.17
Consensus Log Po/w : 0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.37 mg/ml ; 0.0079 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 2.72 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.448 mg/ml ; 0.00259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 371764-64-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 371764-64-6 ]

* 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 [ 371764-64-6 ]
  • Downstream synthetic route of [ 371764-64-6 ]

[ 371764-64-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3964-04-3 ]
  • [ 371764-64-6 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 13, p. 6427 - 6439
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