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. : | 162046-50-6 | MDL No. : | MFCD04071350 |
Formula : | C12H18N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZTBNOFSSMFDTHM-UHFFFAOYSA-N |
M.W : | 222.28 | Pubchem ID : | 4409487 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 64.36 |
TPSA : | 64.35 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) : | -6.03 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 2.29 |
Log Po/w (WLOGP) : | 2.15 |
Log Po/w (MLOGP) : | 1.8 |
Log Po/w (SILICOS-IT) : | 1.33 |
Consensus Log Po/w : | 1.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.61 |
Solubility : | 0.548 mg/ml ; 0.00246 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.28 |
Solubility : | 0.117 mg/ml ; 0.000526 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.4 |
Solubility : | 0.0881 mg/ml ; 0.000396 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.76 |
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 |
---|---|---|
96.2% | at 20℃; Inert atmosphere; Cooling with ice | Take 2-amino-benzylamine (6.0g, 49.2mmol) was dissolved in methylene chloride, N2Protection, under ice-bath stirred and added dropwise (Boc)2O (10.7g, 49.2mmol) in methylene chloride.Bi drops warmed to room temperature and stirred overnight.Thin layer chromatography until the reaction was complete.After completion of the reaction, successively with distilled water, the reaction solution was washed with saturated saline.Dried over anhydrous sodium sulfate, suction filtered, the solvent was distilled off under reduced pressure.Have intermediate 5, 10.5g, a yield of 96.2percent. |
79.7% | at 20℃; for 4 h; | To a solution of 2-(aminomethyl)aniline (10.00 g, 81.85 mmol) in ACN (100 mL) was added Boc20 (17.86 g, 81.85 mmol) in portions. The mixture was stirred at room temperature for 4 h, after which TLC showed the reaction was complete. The mixture was concentrated in vacuo, and the residue was washed with PE/MTBE (50/1), filtered, and filter cake was concentrated in vacuo to afford tert-butyl 2-aminobenzylcarbamate (14.50 g, 79.7percent) as a white solid. 1H NMR: (DMSO; 400MHz) δ 7.27-7.24 (m, 1H), 6.97-6.94 (m, 2H), 6.63 (d, J = 8.00 Hz, 1H), 6.53-6.49 (m, 1H), 5.01 (s, 2H), 3.99 (d, J = 6.00 Hz, 2H), 1.41 (s, 9H). LCMS: (M+H+): 223. |
20% | With triethylamine In tetrahydrofuran at 20℃; for 16 h; | Step a: Preparation of tert-butyl 2-aminobenzylcarbamate (11). To a THF (30 mL) solution of 2-aminobenzyl amine (2.0 g, 16.4 mmol) was added triethylamine (4.60 mL, 32.7 mmol) and di-tert-butyldicarbonate (4.3 g, 19.6 mmol). The reaction mixture was stirred at room temperature for 16 h. The crude reaction mixture was then poured over saturated aqueous NaHCψ3 and the product was then extracted with ethyl acetate. The organic phase was washed with brine and then dried over MgSO4, filtered and concentrated in vacuo. The crude product was purified by silica gel chromatography (0-5percent methanol/dichloromethane) yielding 730 mg (20percent) of 11: 1H NMR (400 MHz, CDCl3) δ 7.12-7.80, (m, IH), 7.00 (d, J = 7.6 Hz, IH), 6.69-6.62 (m, 2H), 4.77, (bs, IH), 4.29-4.11, (m, 4H), 1.43(s, 9H); ESI+ MS: m/z (rel intensity) 223 (80, M+H). |
[ 174959-54-7 ]
tert-Butyl 4-aminobenzylcarbamate hydrochloride
Similarity: 0.95
[ 147291-66-5 ]
tert-Butyl 3-aminobenzylcarbamate
Similarity: 0.95
[ 263403-72-1 ]
tert-Butyl 2-Boc-aminobenzylcarbamate
Similarity: 0.93
[ 329763-32-8 ]
tert-Butyl (5-amino-2-methylphenyl)carbamate
Similarity: 0.90
[ 174959-54-7 ]
tert-Butyl 4-aminobenzylcarbamate hydrochloride
Similarity: 0.95
[ 147291-66-5 ]
tert-Butyl 3-aminobenzylcarbamate
Similarity: 0.95
[ 263403-72-1 ]
tert-Butyl 2-Boc-aminobenzylcarbamate
Similarity: 0.93
[ 871013-98-8 ]
tert-Butyl 4-aminoisoindoline-2-carboxylate
Similarity: 0.90
[ 174959-54-7 ]
tert-Butyl 4-aminobenzylcarbamate hydrochloride
Similarity: 0.95
[ 147291-66-5 ]
tert-Butyl 3-aminobenzylcarbamate
Similarity: 0.95
[ 263403-72-1 ]
tert-Butyl 2-Boc-aminobenzylcarbamate
Similarity: 0.93
[ 871013-98-8 ]
tert-Butyl 4-aminoisoindoline-2-carboxylate
Similarity: 0.90