Chemical : (2-Bromo-5-chloropyridin-4-yl)boronic acid
Casrn : 1072952-51-2 |
MolName : (2-Bromo-5-chloropyridin-4-yl)boronic acid |
MolecularFormula : C5H4NO2BBrCl |
Smiles : OB(c1cc(Br)ncc1Cl)O |
InChI : InChI=1S/C5H4BBrClNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2,10-11H |
InChIK : OEBDNRIHMPUZNU-UHFFFAOYSA-N |
CanonicalSyTyLFy : b643282517a23cbf |
TotalMolweight : 236.26 |
Molweight : 236.26 |
MonoisotopicMass : 234.920697 |
CLogP : 1.8107 |
CLogS : 0.567 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 133.37 |
Relative PSA : 0.2787 |
PolarSurfaceArea : 53.35 |
Druglikeness : -14.5 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.54545 |
Molecula Flexibility : 0.32466 |
Molecular Complexity : 0.73271 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |