6-[(tert-Butoxycarbonyl)(methyl)amino]pyridine-3-carboxylic acid
Formula:C12H16N2O4
CAS:365413-11-2
| Property | Value |
| Casrn | 365413-11-2 |
| MolName | 6-[(tert-Butoxycarbonyl)(methyl)amino]pyridine-3-carboxylic acid |
| MolecularFormula | C12H16N2O4 |
| Smiles | CC(C)(C)OC(N(C)c(cc1)ncc1C(O)=O)=O |
| InChI | InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14(4)9-6-5-8(7-13-9)10(15)16/h5-7H,1-4H3,(H,15,16) |
| InChIK | BTHATBXLAQILEJ-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 5ea172b21b81969c |
| TotalMolweight | 252.269 |
| Molweight | 252.269 |
| MonoisotopicMass | 252.111008 |
| CLogP | 1.7977 |
| CLogS | -2.779 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 193.62 |
| Relative PSA | 0.32899 |
| PolarSurfaceArea | 79.73 |
| Druglikeness | -35.339 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Molecula Flexibility | 0.64722 |
| Molecular Complexity | 0.68976 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |