Chemical : (2S)-2-(Chloromethyl)pyrrolidine--hydrogen chloride (1/1)
Casrn : 35120-33-3 |
MolName : (2S)-2-(Chloromethyl)pyrrolidine--hydrogen chloride (1/1) |
MolecularFormula : C5H10NCl.HCl |
Smiles : ClC[C@H]1NCCC1.Cl |
InChI : InChI=1S/C5H10ClN.ClH/c6-4-5-2-1-3-7-5;/h5,7H,1-4H2;1H/t5-;/m0./s1 |
InChIK : VUPPBVWIHXLFSE-JEDNCBNOSA-N |
CanonicalSyTyLFy : a5b5e153c0477d26 |
TotalMolweight : 156.055 |
Molweight : 119.594 |
MonoisotopicMass : 119.050176 |
CLogP : 0.9565 |
CLogS : -1.634 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 94.42 |
Relative PSA : 0.12137 |
PolarSurfaceArea : 12.03 |
Druglikeness : -2.33 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.34305 |
Molecular Complexity : 0.76753 |
Fragments : 2 |
Non HAtoms : 7 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |