Chemical : (1R,2R)-1-Bromo-2-methoxycyclohexane
Casrn : 5927-93-5 |
MolName : (1R,2R)-1-Bromo-2-methoxycyclohexane |
MolecularFormula : C7H13OBr |
Smiles : CO[C@H](CCCC1)[C@@H]1Br |
InChI : InChI=1S/C7H13BrO/c1-9-7-5-3-2-4-6(7)8/h6-7H,2-5H2,1H3/t6-,7-/m1/s1 |
InChIK : DGMAOHYUXAZIFR-RNFRBKRXSA-N |
CanonicalSyTyLFy : f66f585caa860f6e |
TotalMolweight : 193.083 |
Molweight : 193.083 |
MonoisotopicMass : 192.014976 |
CLogP : 2.0438 |
CLogS : -2.348 |
H Acceptors : 1 |
TotalSurfaceArea : 120.93 |
Relative PSA : 0.082692 |
PolarSurfaceArea : 9.23 |
Druglikeness : -13.81 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.66667 |
Molecula Flexibility : 0.29399 |
Molecular Complexity : 0.73611 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |