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CAS No. : | 3303-29-5 | MDL No. : | MFCD00063034 |
Formula : | C15H24N2O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 312.36 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.47 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 5.0 |
Molar Refractivity : | 82.42 |
TPSA : | 121.88 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) : | -9.92 cm/s |
Log Po/w (iLOGP) : | 1.05 |
Log Po/w (XLOGP3) : | -2.41 |
Log Po/w (WLOGP) : | 0.81 |
Log Po/w (MLOGP) : | 0.06 |
Log Po/w (SILICOS-IT) : | 1.18 |
Consensus Log Po/w : | 0.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.07 |
Solubility : | 365.0 mg/ml ; 1.17 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.39 |
Solubility : | 767.0 mg/ml ; 2.46 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.56 |
Solubility : | 0.862 mg/ml ; 0.00276 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.86 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
With ammonium hydroxide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: chloroform 2: aq. NaOH solution 3: aqueous ammonia |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: aq. NaOH solution 2: aqueous ammonia |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: chloroform 2: aq. NaOH solution 3: aqueous ammonia |