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[ CAS No. 1034287-04-1 ] {[proInfo.proName]}

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Chemical Structure| 1034287-04-1
Chemical Structure| 1034287-04-1
Structure of 1034287-04-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1034287-04-1 ]

CAS No. :1034287-04-1 MDL No. :MFCD16294504
Formula : C14H17BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LOVNTFMVZVIASV-UHFFFAOYSA-N
M.W : 228.09 Pubchem ID :57415690
Synonyms :

Calculated chemistry of [ 1034287-04-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.85
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.084 mg/ml ; 0.000368 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.141 mg/ml ; 0.00062 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0187 mg/ml ; 0.000082 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.04

Safety of [ 1034287-04-1 ]

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 [ 1034287-04-1 ]

* 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 [ 1034287-04-1 ]
  • Downstream synthetic route of [ 1034287-04-1 ]

[ 1034287-04-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 766-96-1 ]
  • [ 61676-62-8 ]
  • [ 1034287-04-1 ]
Reference: [1] Journal of Polymer Science, Part A: Polymer Chemistry, 2011, vol. 49, # 15, p. 3355 - 3365
  • 2
  • [ 90965-06-3 ]
  • [ 128376-64-7 ]
  • [ 1034287-04-1 ]
Reference: [1] Synlett, 2007, # 19, p. 3037 - 3041
  • 3
  • [ 589-87-7 ]
  • [ 1034287-04-1 ]
Reference: [1] Journal of Polymer Science, Part A: Polymer Chemistry, 2011, vol. 49, # 15, p. 3355 - 3365
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