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CAS No. : | 19525-87-2 | MDL No. : | MFCD00191312 |
Formula : | C11H16ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UDHSAWHYRXHQJP-PPHPATTJSA-N |
M.W : | 245.70 | Pubchem ID : | 44630138 |
Synonyms : |
H-Ser(Bzl)-OMe.HCl
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 62.68 |
TPSA : | 61.55 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) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.45 |
Log Po/w (WLOGP) : | 1.35 |
Log Po/w (MLOGP) : | 1.13 |
Log Po/w (SILICOS-IT) : | 1.29 |
Consensus Log Po/w : | 1.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.79 |
Solubility : | 0.4 mg/ml ; 0.00163 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.39 |
Solubility : | 0.101 mg/ml ; 0.000411 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.72 |
Solubility : | 0.468 mg/ml ; 0.00191 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.41 |
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 |
---|---|---|
100% | With thionyl chloride In dichloromethane at 0℃; for 14 h; | Example 44A; <n="114"/>To a solution of 300 mg (1.02 mmol) (S)-3-benzyloxy-2-tert-butoxycarbonylamino- propionic acid in 10 ml DCM is added 1.5 ml (20.5 mmol) thionylchloride at 00C. After stirring for 14 h the mixture is concentrated and evaporated several times after the additon of methanol to yield the hydrochlorde of the product as a solid. yield: 270 mg (100percent)LC-MS (Method 1s): RT = 0.92 minMS (ESI pos): m/z = 210 (M+H)+ |
[ 67321-05-5 ]
(S)-Benzyl 2-amino-3-(benzyloxy)propanoate
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