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. : | 497861-77-5 | MDL No. : | MFCD18835622 |
Formula : | C9H17NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GIQHYOAEOMSKKV-SSDOTTSWSA-N |
M.W : | 187.24 | Pubchem ID : | 25231755 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.78 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.09 |
TPSA : | 55.4 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) : | -6.87 cm/s |
Log Po/w (iLOGP) : | 1.95 |
Log Po/w (XLOGP3) : | 0.8 |
Log Po/w (WLOGP) : | 1.49 |
Log Po/w (MLOGP) : | 0.84 |
Log Po/w (SILICOS-IT) : | 0.93 |
Consensus Log Po/w : | 1.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.11 |
Solubility : | 14.6 mg/ml ; 0.0778 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.54 |
Solubility : | 5.34 mg/ml ; 0.0285 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.62 |
Solubility : | 4.47 mg/ml ; 0.0239 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.47 |
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 |
---|---|---|
84% | Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran; diethyl ether at -5 - 0℃; for 1.5 h; Stage #2: With potassium hydrogensulfate In tetrahydrofuran; diethyl ether; water |
C: (R)-tert-Butyl 4-oxobutan-2-ylcarbamate [00346] To a solution of (R)-tert-butyl 4-(methoxy(methyl)amino)-4-oxobutan-2- ylcarbamate (2.48 g, 10.1 mmol) in Et20 (25 niL) cooled to -5 °C was added dropwise a 2.0 M solution of LAH in THF (6.28 niL, 12.6 mmol). After the addition, the resulting slightly milky solution was stirred at 0 °C for 1.5 hr. The reaction mixture was quenched with 1 M aqueous KHSO4 (20 mL) and diluted with water (30 mL). The resulting solution with white milky precipitate was extracted with Et20 (3x). The combined Et20 extracts were washed with 0.5 M aqueous KHSO4 (2 x 20 mL), saturated aqueous aHC03, water, and saturated aqueous NaCl, dried over Na2S04, filtered and concentrated. The residue was dried under vacuum to give (R)-tert-butyl 4-oxobutan-2-ylcarbamate (1.57 g, 8.40 mmol, 84percent yield) as a colorless oil. XH NMR (400 MHz, CDC13) δ ppm 9.76 (s, 1H), 4.64 (s, 1H), 4.20 - 4.08 (m, 1H), 2.69 - 2.52 (m, 2H), 1.43 (s, 9H), 1.24 (d, J = 6.8 Hz, 3H). |
[ 146514-31-0 ]
tert-Butyl (4-hydroxybutan-2-yl)carbamate
Similarity: 0.86
[ 167216-17-3 ]
(R)-tert-Butyl (4-hydroxybutan-2-yl)carbamate
Similarity: 0.86
[ 68076-36-8 ]
tert-Butyl (4-aminobutyl)carbamate
Similarity: 0.84
[ 150736-72-4 ]
(S)-tert-Butyl (1-hydroxybutan-2-yl)carbamate
Similarity: 0.83
[ 82353-56-8 ]
(R)-tert-Butyl (1-oxopropan-2-yl)carbamate
Similarity: 0.80
[ 114857-00-0 ]
tert-Butyl (1-oxopropan-2-yl)carbamate
Similarity: 0.80
[ 177947-96-5 ]
tert-Butyl 3-formylazetidine-1-carboxylate
Similarity: 0.78
[ 157634-02-1 ]
tert-Butyl 2-formylpiperidine-1-carboxylate
Similarity: 0.77
[ 885280-38-6 ]
tert-Butyl (3-oxocyclohexyl)carbamate
Similarity: 0.91
[ 154748-49-9 ]
tert-Butyl 3-oxocyclobutylcarbamate
Similarity: 0.91
[ 847416-99-3 ]
tert-Butyl (3-oxocyclopentyl)carbamate
Similarity: 0.89
[ 167298-40-0 ]
(S)-tert-Butyl (3-oxocyclopentyl)carbamate
Similarity: 0.89
[ 177906-48-8 ]
trans-tert-Butyl (4-aminocyclohexyl)carbamate
Similarity: 0.86
[ 146514-31-0 ]
tert-Butyl (4-hydroxybutan-2-yl)carbamate
Similarity: 0.86
[ 177906-48-8 ]
trans-tert-Butyl (4-aminocyclohexyl)carbamate
Similarity: 0.86
[ 167216-17-3 ]
(R)-tert-Butyl (4-hydroxybutan-2-yl)carbamate
Similarity: 0.86
[ 195314-59-1 ]
tert-Butyl (4-aminocyclohexyl)carbamate
Similarity: 0.86
[ 1298101-47-9 ]
tert-Butyl ((1S,3R)-3-aminocyclohexyl)carbamate
Similarity: 0.84