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CAS No. : | 14019-62-6 | MDL No. : | MFCD00151826 |
Formula : | C5H12ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UBKCIXXGQRZHRO-UHFFFAOYSA-N |
M.W : | 153.61 | Pubchem ID : | 23033482 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 37.11 |
TPSA : | 52.32 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) : | -6.66 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.81 |
Log Po/w (WLOGP) : | 0.7 |
Log Po/w (MLOGP) : | 0.39 |
Log Po/w (SILICOS-IT) : | -0.22 |
Consensus Log Po/w : | 0.34 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.1 |
Solubility : | 12.1 mg/ml ; 0.0786 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.49 |
Solubility : | 4.97 mg/ml ; 0.0323 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.39 |
Solubility : | 63.3 mg/ml ; 0.412 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.07 |
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 |
---|---|---|
86% | at 0℃; Reflux | Glycine (lg, 13.3 mmol) was dissolved in isopropanol (10 mL) at 0°C. SOCl2 (1.93 mL, 26.6 mmol) was added dropwise. The mixture was stirred at reflux overnight. After cooling, the solvent was evaporated under reduced pressure and hexane was added at 0°C. The suspension was filtered to afford the product (1.76 g, 86percent) as a white solid. NMR (300 MHz, MeOD) δ 5.13 (hept, J = 6.3 Hz, 1H, (CH3)2CHO), 3.81 (s, 2H, CH2), 1.32 (s, 3H, (CH3 2CHO . 1.30 (s, 3H, iCH3}2CHO). 13C NMR (75 MHz, MeOD) δ 168.0 (C), 71.7 ((CH3)2CHO), 41.2 (CH2), 21.9 ((CH3 2CHO . HRMS [M+H]+ C5H12NO2: Calcd. 1 18.0858 found 1 18.0863. |