{6-[(Benzyloxy)carbonyl]pyridin-3-yl}boronic acid
Formula:C13H12NO4B
CAS:1000269-51-1
| Property | Value |
| Casrn | 1000269-51-1 |
| MolName | {6-[(Benzyloxy)carbonyl]pyridin-3-yl}boronic acid |
| MolecularFormula | C13H12NO4B |
| Smiles | OB(c(cc1)cnc1C(OCc1ccccc1)=O)O |
| InChI | InChI=1S/C13H12BNO4/c16-13(19-9-10-4-2-1-3-5-10)12-7-6-11(8-15-12)14(17)18/h1-8,17-18H,9H2 |
| InChIK | ZJFHFVUWFKEFTI-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 52ff0b17966dad81 |
| TotalMolweight | 257.052 |
| Molweight | 257.052 |
| MonoisotopicMass | 257.085939 |
| CLogP | 1.7672 |
| CLogS | 0.412 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 200.59 |
| Relative PSA | 0.30016 |
| PolarSurfaceArea | 79.65 |
| Druglikeness | -12.285 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | unwanted atom |
| Shape Index | 0.68421 |
| Molecula Flexibility | 0.45526 |
| Molecular Complexity | 0.65205 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |