Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 188715-40-4 | MDL No. : | MFCD01862347 |
Formula : | C23H25NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MLMIBGARTUSGND-UHFFFAOYSA-N |
M.W : | 379.45 | Pubchem ID : | 2756125 |
Synonyms : |
|
Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.39 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 107.09 |
TPSA : | 75.63 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.74 cm/s |
Log Po/w (iLOGP) : | 3.05 |
Log Po/w (XLOGP3) : | 4.05 |
Log Po/w (WLOGP) : | 4.42 |
Log Po/w (MLOGP) : | 3.44 |
Log Po/w (SILICOS-IT) : | 3.63 |
Consensus Log Po/w : | 3.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -4.6 |
Solubility : | 0.00955 mg/ml ; 0.0000252 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.34 |
Solubility : | 0.00173 mg/ml ; 0.00000455 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.03 |
Solubility : | 0.000358 mg/ml ; 0.000000944 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.15 |
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 |
---|---|---|
83% | Stage #1: With sodium carbonate In 1,4-dioxane; water at 20℃; for 2.5 h; Stage #2: With hydrogenchloride In 1,4-dioxane; water |
Step 1: Dissolve 4-Aminomethyl-cyclohexanecarboxylic acid ((39); 1.15g, 7.30mmol) in 1,4-dioxane (12.0mL) and 10percent aqu. Na2CO3 (23.2mL) and add Fmoc-Cl (2.26g, 8.76mmol). Stir the reaction mixture for 2.5h at rt. Add 1M aqu HCl (42.0mL) to the mixture and extract with EtOAc (3 times). Wash the combined organic layers with 1M aqu HCl, water and brine, extract the combined aqu layers once again with EtOAc, dry the combined organic layers with Na2SO4 and remove solvent under reduced pressure. The left crude product is washed with ice cold EtOAc and dried in oil pump vacuum to obtain (40) as a white solid (2.28g, 83percent). No further purification. [M. Nichifor; E. H. Schacht; Tetrahedron;1994; 50; 12; 3747-3760]. 1H NMR (400MHz, CDCl3): 0.87-1.02 (br.m, 2 H); 1.34-1.52 (br.m, 4 H); 1.81 (br.d, 2 H, J 6Hz); 1.90-2.11 (br.s, 1 H); 2.12-2.35 (br.m, 1 H); 3.03 (Ψt, 2 H, J = 6.2Hz); 4.19 (br.Ψt, 1 H, J = 6.5Hz); 4.42 (br.Ψd, 2 H, J = 6.5Hz); 4.74 (br.s, 1 H); 7.30 (Ψt, 2 H, J = 7.4Hz); 7.38 (Ψt, 2 H, J = 7.4Hz); 7.57 (d, 2 H, J = 7.4Hz); 7.75 (d, 2 H, J = 7.4Hz). |
[ 203854-59-5 ]
(S)-2-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)methyl)-3-methylbutanoic acid
Similarity: 0.97
[ 203854-62-0 ]
(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoic acid
Similarity: 0.97
[ 501331-02-8 ]
(R)-2-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)methyl)-3-methylbutanoic acid
Similarity: 0.97
[ 828254-16-6 ]
(R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-benzylpropanoic acid
Similarity: 0.97
[ 1018899-99-4 ]
(R)-2-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)methyl)-4-methylpentanoic acid
Similarity: 0.97