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CAS No. : | 103733-65-9 | MDL No. : | MFCD00144038 |
Formula : | C10H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BWKMGYQJPOAASG-SECBINFHSA-N |
M.W : | 177.20 | Pubchem ID : | 712398 |
Synonyms : |
D-phenylalanine analogue
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 52.36 |
TPSA : | 49.33 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) : | -8.33 cm/s |
Log Po/w (iLOGP) : | 1.32 |
Log Po/w (XLOGP3) : | -1.33 |
Log Po/w (WLOGP) : | 0.25 |
Log Po/w (MLOGP) : | -1.2 |
Log Po/w (SILICOS-IT) : | 1.35 |
Consensus Log Po/w : | 0.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.38 |
Solubility : | 74.5 mg/ml ; 0.42 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.79 |
Solubility : | 1100.0 mg/ml ; 6.21 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.42 |
Solubility : | 0.674 mg/ml ; 0.0038 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.01 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
42% | With hydrogenchloride In water at 20 - 95℃; for 6 h; | Preparation 121: Phenylmethyl (3R) -1,2,3, 4-tetrahydroisoquinoline-3- carboxylate D-phenylALANINE (50 g, 0.3 mol) concentrated hydrochloric acid (386 ML), and formalin (37percent wt, 113.7 ml) were heated at 95 C with vigorous stirring for 4 h. The reaction mixture was cooled to room temperature and stirred for a further 2 h. The reaction mixture was filtered and the precipitate was washed with cold water to give (3R) -1,2,3, 4-tetrahydroisoquinoline-3-carboxylic acid as a white solid (25 g, 42percent). Benzyl alcohol (64 g) and P-TOLUenE SULPHONIC acid (26.9 g) were added and the reaction mixture was refluxed in benzene (400 mi) under Dean Stark conditions. The solvent was removed in vacuo, the crude residue was triturated with diethyl ether to give a solid which was then RECRYSTALLISED from water and methanol to give the title compound as a white solid (28 g, 35percent). |
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