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CAS No. : | 30727-22-1 | MDL No. : | MFCD18071558 |
Formula : | C6H12ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZHNOJJGMMVVUGM-UHFFFAOYSA-N |
M.W : | 165.62 | Pubchem ID : | 23337593 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.39 |
TPSA : | 40.54 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.87 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -2.2 |
Log Po/w (WLOGP) : | 0.59 |
Log Po/w (MLOGP) : | 0.35 |
Log Po/w (SILICOS-IT) : | 0.04 |
Consensus Log Po/w : | -0.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.59 |
Solubility : | 637.0 mg/ml ; 3.85 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.88 |
Solubility : | 12600.0 mg/ml ; 75.9 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.18 |
Solubility : | 252.0 mg/ml ; 1.52 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
33% | Stage #1: DL-hygrinic acid ; hydrochloride With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In NMP(N-methyl-2-pyrrolidone) at 23℃; for 0.333333h; Inert atmosphere; Stage #2: C22H24FN3O7 In NMP(N-methyl-2-pyrrolidone) for 0.916667h; Inert atmosphere; | 51 To a suspension of methylated N-methylproline hydrochloride (34.6mg, 0.21 mmol, 5 equiv) in NMP (500 μL) at 0 0C was added 1-propanephosphonic acid cyclic anhydride (150 μL, 0.25 mmol, 6 equiv). The solution was warmed to ambient temperature over twenty minutes, then compound 69 (21.1 mg, 0.042 mmol, 1 equiv) was added. The solution turned dark orange. After 55 min, removal of excess NMP was achieved by precipitation of the desired salt via addition of HCl in MeOH (0.5 M, 250 μL) followed by Et2O (10 mL). The precipitate was filtered off on celite with Et2O wash, then rinsed off with MeOH and concentrated under reduced pressure. Preparative reverse phase HPLC of the resulting oil provided 9.01 mg of the desired compound 76 (33%): 1H NMR (400 MHz, CD3OD) δ 8.19 (d, J= 1 1.0 Hz, 1 H), 4.37 (t, J= 7.9 Hz, 1 H), 4.10 (s, 1 H), 3.82-3.73 (m, 1 H), 3.09-2.95 (m, 1 1 H), 2.77-2.66 (m, 1 H), 2.57 (d, J= 15.9 Hz, 1 H), 2.31-1.98 (m, 5 H), 1.96-1.85 (m, 1 H), 1.27 (s. 3 H); MS (ESI) m/z 573.08 (M+H). |
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