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CAS No. : | 1001401-60-0 | MDL No. : | MFCD22420241 |
Formula : | C14H20N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DQUGXUOXPVSJFN-GFCCVEGCSA-N |
M.W : | 248.32 | Pubchem ID : | 58386843 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 78.14 |
TPSA : | 41.57 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) : | -6.57 cm/s |
Log Po/w (iLOGP) : | 2.9 |
Log Po/w (XLOGP3) : | 1.76 |
Log Po/w (WLOGP) : | 1.09 |
Log Po/w (MLOGP) : | 1.68 |
Log Po/w (SILICOS-IT) : | 1.66 |
Consensus Log Po/w : | 1.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.47 |
Solubility : | 0.839 mg/ml ; 0.00338 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.25 |
Solubility : | 1.39 mg/ml ; 0.00562 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.43 |
Solubility : | 0.0923 mg/ml ; 0.000372 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.89 |
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 |
---|---|---|
> 95 % ee | Resolution of racemate | SCHEME B <n="34"/>Ci?) or (S) - benzyl 5-methyl-l,4-diazepane-l-carboxylate fB-2)A 3.0 g (12 mmol) racemic mixture of B-I (prepared by a route analogous to that used for A-2, with the substitution of benzyl chloroformate for allyl chloro formate) was separated into its enatiomers by chrial HPLC utilizing a 10 cm Chiralpak AD column with 15percent of 1 :1 MeOH/EtOH and 85percent hexanes (modified with 0.1percent diethylamine) with a flow rate of 200 mL/min. Under these conditions, 1.14 g of the first eluting enantiomer was obtained in > 95percent ee, and 1.15 g of the second eluting enantiomer was obtained in > 95percent ee. The first eluting enantiomer is designated B-2 and was carried on to provide the desired compounds. |
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