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CAS No. : | 13515-93-0 | MDL No. : | MFCD00038876 |
Formula : | C4H10ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HQZMRJBVCVYVQA-UHFFFAOYSA-N |
M.W : | 139.58 | Pubchem ID : | 83544 |
Synonyms : |
Methyl N-methylglycinate hydrochloride
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 32.39 |
TPSA : | 38.33 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.78 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.52 |
Log Po/w (WLOGP) : | 0.18 |
Log Po/w (MLOGP) : | 0.01 |
Log Po/w (SILICOS-IT) : | -0.35 |
Consensus Log Po/w : | 0.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.84 |
Solubility : | 20.4 mg/ml ; 0.146 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.9 |
Solubility : | 17.7 mg/ml ; 0.127 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.73 |
Solubility : | 26.2 mg/ml ; 0.188 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.03 |
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 |
---|---|---|
90% | With triethylamine In dichloromethane at 0 - 20℃; for 48 h; Inert atmosphere | To a suspension of sarcosine (35.64 g, 0.40 mol) in 350 mL MeOH was added thionyl chloride (29.02 mL, 0.40 mol) dropwise at 0 °C. After complete addition the cooling bath was removed and the reaction mixture was stirred for 30 min at r.t. and refluxed for further 6 h. The resulting solution was concentrated in vacuum and the residue was dried in high vacuum over night at r.t. to afford sarcosine methyl ester.HCl as a white powder which was used in the next step without further purification; yield: 56.14 g (quant.); mp. 102 °C. 1H-NMR (300 MHz, CDCl3): δ = 9.76 (s, 2 H, NH2), 3.88 (t, J = 5.6 Hz, 2 H, H-2), 3.82 (s, 3 H, H-4)), 2.83 (t, J = 5.2 Hz, 3 H, H-3). 13C-NMR(75 MHz, CDCl3): δ = 166.7 (C-1), 53.3 (C-2), 48.9 (C-3), 33.4 (C-4).1 To a suspension of sarcosine methylester.HCl (59.80 g, 0.43 mol) and (Boc)2O (138.01 mL, 0.65 mol) in 1.0 L CH2Cl2 TEA (119.09 mL, 0.86 mol) was added dropwise at 0 °C. After complete addition the cooling bath was removed and the reaction mixture was stirred for two days at r.t. Aq. HCl (1 M) was added until the aqueous layer showed pH = 6. The resulting two layers were separated and the organic layer was washed with dist. H2O, dried (Na2SO4), concentrated in vacuum and volatile impurities were removed in high vacuum over night at r.t. to afford a clear oil; yield: 78.65 g (90 percent) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With hydrogenchloride In 1,4-dioxane; dichloromethane at 0 - 20℃; for 1 h; | General procedure: A solution of HCl (3.3 M) in dioxane (5 mL) was added to a stirred solution of Nα-Boc-protected peptide (1 mmol) in DCM (2 mL) at 0 °C. The temperature was risen to 20 °C and the solution maintained for 1 h. The solvents were removed under vacuum and the residue stirred in dry ether to produce a crystalline product. In case of the poorly crystallizing or highly hygroscopic compounds the residual material was dissolved in dry chloroform, the solution evaporated and the product dried in a vacuum desiccator over P4O10 or KOH. Some products were purified by chromatography using silica gel and eluent mixture B, or by gel filtration on biogel P2 or fractogel TCK HW 40 with subsequent lyophilization. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | for 6.5 h; Cooling; Reflux; Inert atmosphere | To a suspension of sarcosine (35.64 g, 0.40 mol) in 350 mL MeOH was added thionyl chloride (29.02 mL, 0.40 mol) dropwise at 0 °C. After complete addition the cooling bath was removed and the reaction mixture was stirred for 30 min at r.t. and refluxed for further 6 h. The resulting solution was concentrated in vacuum and the residue was dried in high vacuum over night at r.t. to afford sarcosine methyl ester.HCl as a white powder which was used in the next step without further purification; yield: 56.14 g (quant.); |
A1268115[ 945218-53-1 ]
Sarcosine-13C3, 15N methyl ester hydrochloride
Reason: Stable Isotope
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