Chemical : (2,6-Dimethoxypyrimidin-4-yl)boronic acid
Casrn : 852362-23-3 |
MolName : (2,6-Dimethoxypyrimidin-4-yl)boronic acid |
MolecularFormula : C6H9N2O4B |
Smiles : COc1cc(B(O)O)nc(OC)n1 |
InChI : InChI=1S/C6H9BN2O4/c1-12-5-3-4(7(10)11)8-6(9-5)13-2/h3,10-11H,1-2H3 |
InChIK : AOFSZVUJHDRSCV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8feeb96e9c732cf |
TotalMolweight : 183.958 |
Molweight : 183.958 |
MonoisotopicMass : 184.065538 |
CLogP : 0.9425 |
CLogS : 2.162 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 142.6 |
Relative PSA : 0.47784 |
PolarSurfaceArea : 84.7 |
Druglikeness : -12.708 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.53846 |
Molecula Flexibility : 0.3844 |
Molecular Complexity : 0.68786 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |