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. : | 149990-27-2 | MDL No. : | MFCD10698150 |
Formula : | C9H15NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BWNQTGRBVMERHU-UHFFFAOYSA-N |
M.W : | 169.22 | Pubchem ID : | 10725815 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.05 |
TPSA : | 38.33 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) : | -6.26 cm/s |
Log Po/w (iLOGP) : | 2.6 |
Log Po/w (XLOGP3) : | 1.51 |
Log Po/w (WLOGP) : | 1.61 |
Log Po/w (MLOGP) : | 1.69 |
Log Po/w (SILICOS-IT) : | 1.15 |
Consensus Log Po/w : | 1.71 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.51 |
Solubility : | 5.22 mg/ml ; 0.0309 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.92 |
Solubility : | 2.02 mg/ml ; 0.0119 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.72 |
Solubility : | 3.25 mg/ml ; 0.0192 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.41 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
79% | With hydrogenchloride; water In dichloromethane at 20℃; | Preparation 18; iV-But-3-ynyl-2,2-dimethyl-ρropionamide; But-3-ynyl amine hydrochloride: Dissolve but-3-ynyl-carbamic acid tert-butyl ester (1.81 g, 0.1 mmol) in DCM (5 mL) and add 5N aqueous HCl (5 mL). Stir vigorously at room temperature overnight. Concentrate in vacuo to a minimum amount of volume and then freeze dry to obtain the desired material as a white solid (809 mg, 79percent).iV-But-3-ynyl-2,2-dimethγl-propionamide:; Add triethylamine (3 mL) to a suspension of but-3-ynylamine hydrochloride (200 mg, 2.1 mmol) in DCM (10 mL) and stir for 10 min at room temperature under nitrogen. Add then neat pivaloyl chloride (284.9 μL, 2.31 mmol) and stir at room temperature overnight under nitrogen. Concentrate in vacuo, take up the residue in methanol and filter through a SCX-2 cartridge eluting with methanol to obtain the title compound (265 mg, 65percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | at 0 - 85℃; | Preparation 16; But-3-ynyl-carbamic acid tert-butyl ester; Add triethylamine (3 mL) to a solution of 4-pentynoic acid (1.96 g, 20 mmol) in tert-butanol (6 mL) at O0C and then add diphenyl phosphoryl azide (CAUTION: reaction starts violently a short period after the addition). Heat the reaction mixture at 850C overnight under nitrogen. Concentrate in vacuo and purify the crude mixture by chromatography on silica gel eluting with dichloromethane to obtain the title compound as a white solid (1.81g, 53percent). |
[ 151978-58-4 ]
tert-Butyl hex-5-yn-1-ylcarbamate
Similarity: 0.88
[ 118080-79-8 ]
(S)-tert-Butyl but-3-yn-2-ylcarbamate
Similarity: 0.86
[ 287193-01-5 ]
tert-Butyl 3-ethynylazetidine-1-carboxylate
Similarity: 0.85
[ 151978-58-4 ]
tert-Butyl hex-5-yn-1-ylcarbamate
Similarity: 0.88
[ 442514-22-9 ]
tert-Butyl (3-(methylamino)propyl)carbamate
Similarity: 0.88
[ 118080-79-8 ]
(S)-tert-Butyl but-3-yn-2-ylcarbamate
Similarity: 0.86
[ 68076-36-8 ]
tert-Butyl (4-aminobutyl)carbamate
Similarity: 0.85
[ 151978-58-4 ]
tert-Butyl hex-5-yn-1-ylcarbamate
Similarity: 0.88
[ 442514-22-9 ]
tert-Butyl (3-(methylamino)propyl)carbamate
Similarity: 0.88
[ 118080-79-8 ]
(S)-tert-Butyl but-3-yn-2-ylcarbamate
Similarity: 0.86
[ 68076-36-8 ]
tert-Butyl (4-aminobutyl)carbamate
Similarity: 0.85
[ 151978-58-4 ]
tert-Butyl hex-5-yn-1-ylcarbamate
Similarity: 0.88
[ 442514-22-9 ]
tert-Butyl (3-(methylamino)propyl)carbamate
Similarity: 0.88
[ 118080-79-8 ]
(S)-tert-Butyl but-3-yn-2-ylcarbamate
Similarity: 0.86
[ 68076-36-8 ]
tert-Butyl (4-aminobutyl)carbamate
Similarity: 0.85