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[ CAS No. 301699-39-8 ] {[proInfo.proName]}

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Chemical Structure| 301699-39-8
Chemical Structure| 301699-39-8
Structure of 301699-39-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 301699-39-8 ]

CAS No. :301699-39-8 MDL No. :MFCD01114648
Formula : C9H13BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WZUCSPWZHRVOSD-UHFFFAOYSA-N
M.W : 180.01 Pubchem ID :3817586
Synonyms :

Calculated chemistry of [ 301699-39-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.69
TPSA : 49.69 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : -0.01
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : 0.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.34 mg/ml ; 0.00742 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.18 mg/ml ; 0.00657 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.16 mg/ml ; 0.00647 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 301699-39-8 ]

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 [ 301699-39-8 ]

* 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 [ 301699-39-8 ]
  • Downstream synthetic route of [ 301699-39-8 ]

[ 301699-39-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1016971-57-5 ]
  • [ 301699-39-8 ]
  • [ 172975-69-8 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
  • 2
  • [ 1016971-59-7 ]
  • [ 301699-39-8 ]
  • [ 172975-69-8 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
  • 3
  • [ 1016971-65-5 ]
  • [ 301699-39-8 ]
  • [ 182163-96-8 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
  • 4
  • [ 1016971-67-7 ]
  • [ 301699-39-8 ]
  • [ 182163-96-8 ]
Reference: [1] Heterocycles, 2007, vol. 74, # C, p. 219 - 223
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