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. : | 955400-19-8 | MDL No. : | MFCD26388698 |
Formula : | C18H21NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UZMOKQUZHHAIAG-UHFFFAOYSA-N |
M.W : | 267.37 | Pubchem ID : | 57868126 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 85.71 |
TPSA : | 12.47 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.56 cm/s |
Log Po/w (iLOGP) : | 3.26 |
Log Po/w (XLOGP3) : | 3.34 |
Log Po/w (WLOGP) : | 2.65 |
Log Po/w (MLOGP) : | 3.01 |
Log Po/w (SILICOS-IT) : | 3.67 |
Consensus Log Po/w : | 3.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.72 |
Solubility : | 0.0514 mg/ml ; 0.000192 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.28 |
Solubility : | 0.141 mg/ml ; 0.000526 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.43 |
Solubility : | 0.000989 mg/ml ; 0.0000037 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.46 |
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 |
---|---|---|
Stage #1: 1-diphenylmethyl-3-hydroxymethylazetidine With sodium hydride In tetrahydrofuran at 0 - 25℃; for 0.5h; Stage #2: methyl iodide In tetrahydrofuran at 25℃; for 4h; | 65.2 65.2. 1-Benzhydryl-3-methoxymethyl-azetidine:To an ice-cold solution of intermediate 65.1 (91 mg) in THF (1 mL) was added NaH (60% in mineral oil, 17 mg). The mixture was allowed to warm to RT and was stirred for 30 min at RT. Methyl iodide (45 μL) was added and the mixture was stirred at RT for 4h. Sat. Na2CO3 solution was added, the organic phase was washed with brine, dried (Na2SO4) and evaporated off to afford 96 mg of the desired product. LC-MS (A): tR = 0.78 min; [M+H]+: 268.16. |
[ 72351-36-1 ]
(1-Benzhydrylazetidin-3-yl)methanol
Similarity: 0.93
[ 46246-91-7 ]
6-Benzyl-2-oxa-6-azaspiro[3.3]heptane
Similarity: 0.84
[ 1375303-15-3 ]
2-(1-Benzhydrylazetidin-3-yl)propane-1,3-diol
Similarity: 0.83
[ 168144-41-0 ]
1-Benzhydryl-3-methoxy-3-methylazetidine
Similarity: 0.81
[ 1184000-97-2 ]
(1S)-1-Phenyl-N-((tetrahydro-2H-pyran-3-yl)methyl)ethanamine
Similarity: 0.81
[ 168144-41-0 ]
1-Benzhydryl-3-methoxy-3-methylazetidine
Similarity: 0.81
[ 36476-82-1 ]
1-Benzhydryl-3-methoxyazetidine
Similarity: 0.79
[ 1027280-73-4 ]
Dibenzyl(3-methoxypropyl)amine
Similarity: 0.76
[ 32857-21-9 ]
N-Benzyl-3-methoxypropan-1-amine
Similarity: 0.74
[ 1353959-90-6 ]
2-((1-Benzylpyrrolidin-3-yl)methoxy)ethanol
Similarity: 0.73
[ 72351-36-1 ]
(1-Benzhydrylazetidin-3-yl)methanol
Similarity: 0.93
[ 46246-91-7 ]
6-Benzyl-2-oxa-6-azaspiro[3.3]heptane
Similarity: 0.84
[ 1375303-15-3 ]
2-(1-Benzhydrylazetidin-3-yl)propane-1,3-diol
Similarity: 0.83
[ 168144-41-0 ]
1-Benzhydryl-3-methoxy-3-methylazetidine
Similarity: 0.81
[ 336182-51-5 ]
1-Benzhydryl-3-methylazetidine
Similarity: 0.81