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[ CAS No. 1109-15-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1109-15-5
Chemical Structure| 1109-15-5
Structure of 1109-15-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1109-15-5 ]

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Product Details of [ 1109-15-5 ]

CAS No. :1109-15-5 MDL No. :MFCD00269813
Formula : C18BF15 Boiling Point : -
Linear Structure Formula :- InChI Key :OBAJXDYVZBHCGT-UHFFFAOYSA-N
M.W : 511.98 Pubchem ID :582056
Synonyms :

Calculated chemistry of [ 1109-15-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 15.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.35
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 6.83
Log Po/w (WLOGP) : 10.59
Log Po/w (MLOGP) : 10.82
Log Po/w (SILICOS-IT) : 9.82
Consensus Log Po/w : 7.61

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -7.51
Solubility : 0.0000158 mg/ml ; 0.0000000308 mol/l
Class : Poorly soluble
Log S (Ali) : -6.64
Solubility : 0.000118 mg/ml ; 0.00000023 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.47
Solubility : 0.0000000017 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.4

Safety of [ 1109-15-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1109-15-5 ]

* 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.

  • Downstream synthetic route of [ 1109-15-5 ]

[ 1109-15-5 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1109-15-5 ]
  • [ 224311-51-7 ]
  • [ 274-07-7 ]
  • [(C6H4O2)BPt-Bu2(2-C6H4-Ph)][HB(C6F5)3] [ No CAS ]
  • 2
  • [ 97239-80-0 ]
  • [ 1109-15-5 ]
  • [ 1144038-61-8 ]
  • 3
  • [ 33421-36-2 ]
  • [ 1109-15-5 ]
  • 2-(2-pyridinium)phenolyl tris(pentafluorophenyl)borate [ No CAS ]
  • 4
  • [ 1109-15-5 ]
  • [ 22034-13-5 ]
  • [ 1176202-74-6 ]
YieldReaction ConditionsOperation in experiment
85% In dichloromethane; at 20℃; for 0.5h; To a clear solution of B(C6F5)3 (0.050 g, 0.098 mmol) in CH2Cl2 (5 mL) was added a colorless solution of <strong>[22034-13-5]4-bromo-benzo[2,1,3]thiadiazole</strong> (0.021 mg, 0.098 mmol) in CH2Cl2 (5 mL). The resulting yellow solution was allowed to stir for 30 minutes at room temperature. The solvent was removed in vacuo and the resulting solid washed with pentanes (2.x.10 mL) and dried under vacuum for 1 hour. The product was collected as a faint yellow solid. Recovered yield, 60 mg (85percent). Crystal's suitable for X-ray diffraction were grown via slow diffusion of pentane into a concentrated solution of 4 in CH2Cl2. Upon addition of excess B(C6F5)3 (3 equivalents total) to 4, no change in the 1H or 19F spectrum was observed from 25 to -50° C. 1H NMR (CD2Cl2): delta 8.02 (d, 3JH-H=8 Hz, 1H, benzothiadiazole-p-CH), 7.71 (dd, 3JH-H=8 Hz, 3JH-H=8 Hz, 1H, benzothiadiazole-m-CH), 7.50 (d, 3JH-H=8 Hz, 1H, benzothiadiazole-o-CH). {1H} NMR (CD2Cl2): delta -5.5 (bs). 13C{1H} NMR (CD2Cl2, -50° C.) partial: 152.79, (s, quaternary), 149.22 (s, quaternary), 148.90 (dm, 1JC-F=250 Hz, CF), 148.22 (dm, 1JC-F=250 Hz, CF), 146.55 (dm, 1JC-F=245 Hz, CF), 141.73 (dm, 1JC-F=245 Hz, CF), 140.85 (dm, 1JC-F=250 Hz, CF), 138.99 (dm, 1JC-F=240 Hz, CF), 137.05 (dm, 1JC-F=245 Hz, CF), 136.74 (s, benzothiadiazole-m-CH), 134.01 (s, benzothiadiazole-p-CH), 131.90 (dm, 1JC-F=250 Hz, CF), 117.22 (quaternary), 116.05 (s, benzothiadiazole-o-CH). 19F NMR (CD2Cl2): delta -125.2 (br, 1F, ortho-C6F5), -131.0 (br, 3F, ortho-C6F5), -135.2 (br, 1F, ortho-C6F5), -137.2 (br, 1F, ortho-C6F5), -154.5 (s, 1F, para-C6F5), -156.5 (br, 2F, para-C6F5), -161.6 (br, 2F, meta-C6F5), 163.8 (br, 4F, meta-C6F5). 19F NMR (CD2Cl2, -50° C.): delta -125.17 (m, 1F, 3JF-F=22 Hz, ortho-C6F5), -130.58 (m, 1F, 3JF-F=21 Hz, ortho-C6F5), -131.42 (m, 2F, 3JF-F=24 Hz, ortho-C6F5), -134.13 (m, 1F, 3JF-F=24 Hz, ortho-C6F5), -137.58 (m, 1F, 3JF-F=24 Hz, ortho-C6F5), -153.99 (m, 1F, 3JF-F=20 Hz, para-C6F5), -155.31 (m, 1F, 3JF-F=20 Hz, para-C6F5), -157.27 (m, 1F, 3JF-F=22 Hz, para-C6F5), -161.28 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -162.91 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -162.74 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -163.33 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -163.77 (m, 1F, 3JF-F=22 Hz, meta-C6F5), -164.03 (m, 1F, 3JF-F=22 Hz, meta-C6F5). UV-vis: lambdamax=355 nm. X-Ray: C24H3B1Br1F15N2S1. Space Group=P-1. Cell: a=10.82(15) , b=11.82(18) , c=12.36(18) , alpha=63.7(3)°, beta=75.1(3)°, gamma=84.1(4)°, V=1369(35) 3. R=0.0432percent, Rw=0.1132percent. GOF=1.027.
  • 5
  • [ 2488-01-9 ]
  • [ 1109-15-5 ]
  • [ 3376-52-1 ]
  • C6H4(Si(CH3)2PH(C6H5)B(C6F5)3)2 [ No CAS ]
  • 6
  • [ 4107-98-6 ]
  • [ 1109-15-5 ]
  • [ 1333-74-0 ]
  • [ 1357519-28-8 ]
  • 7
  • [ 4107-98-6 ]
  • [ 1109-15-5 ]
  • [ 1357519-28-8 ]
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