Home Cart 0 Sign in  

[ CAS No. 3262-89-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3262-89-3
Chemical Structure| 3262-89-3
Structure of 3262-89-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 3262-89-3 ]

Related Doc. of [ 3262-89-3 ]

Alternatived Products of [ 3262-89-3 ]

Product Details of [ 3262-89-3 ]

CAS No. :3262-89-3 MDL No. :MFCD00014587
Formula : C18H15B3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VOXXGUAZBWSUSS-UHFFFAOYSA-N
M.W :311.74 Pubchem ID :72595
Synonyms :

Calculated chemistry of [ 3262-89-3 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 98.74
TPSA : 27.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.46
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : -0.13
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.57
Solubility : 0.00084 mg/ml ; 0.00000269 mol/l
Class : Moderately soluble
Log S (Ali) : -5.8
Solubility : 0.000496 mg/ml ; 0.00000159 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.75
Solubility : 0.0000553 mg/ml ; 0.000000177 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.53

Safety of [ 3262-89-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3262-89-3 ]

* 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 [ 3262-89-3 ]
  • Downstream synthetic route of [ 3262-89-3 ]

[ 3262-89-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 3262-89-3 ]
  • [ 20662-89-9 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 13, p. 4384 - 4388
  • 2
  • [ 3262-89-3 ]
  • [ 175647-90-2 ]
  • [ 40546-94-9 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 10, p. 2258 - 2261
  • 3
  • [ 3262-89-3 ]
  • [ 6298-19-7 ]
  • [ 101601-80-3 ]
Reference: [1] Patent: US2004/171836, 2004, A1, . Location in patent: Page 2; 4
  • 4
  • [ 3262-89-3 ]
  • [ 587-04-2 ]
  • [ 63012-03-3 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 6, p. 924 - 927
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 3262-89-3 ]

Organoboron

Chemical Structure| 448-59-9

[ 448-59-9 ]

2,4,6-Tris(4-fluorophenyl)-1,3,5,2,4,6-trioxatriborinane

Similarity: 0.86

Chemical Structure| 34907-38-5

[ 34907-38-5 ]

2,4,6-Tris(3,5-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane

Similarity: 0.83

Chemical Structure| 218963-15-6

[ 218963-15-6 ]

2,4,6-Tris(3,5-difluorophenyl)-1,3,5,2,4,6-trioxatriborinane

Similarity: 0.81

Aryls

Chemical Structure| 448-59-9

[ 448-59-9 ]

2,4,6-Tris(4-fluorophenyl)-1,3,5,2,4,6-trioxatriborinane

Similarity: 0.86

Chemical Structure| 34907-38-5

[ 34907-38-5 ]

2,4,6-Tris(3,5-dimethylphenyl)-1,3,5,2,4,6-trioxatriborinane

Similarity: 0.83

Chemical Structure| 218963-15-6

[ 218963-15-6 ]

2,4,6-Tris(3,5-difluorophenyl)-1,3,5,2,4,6-trioxatriborinane

Similarity: 0.81