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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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* Storage: {[proInfo.prStorage]}
CAS No. : | 4492-42-6 | MDL No. : | MFCD19205374 |
Formula : | C6H11N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MKLFRAVVYRKTRH-UHFFFAOYSA-N |
M.W : | 97.16 | Pubchem ID : | 23365036 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 31.08 |
TPSA : | 26.02 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) : | -6.4 cm/s |
Log Po/w (iLOGP) : | 1.68 |
Log Po/w (XLOGP3) : | 0.7 |
Log Po/w (WLOGP) : | 0.91 |
Log Po/w (MLOGP) : | 1.0 |
Log Po/w (SILICOS-IT) : | 0.92 |
Consensus Log Po/w : | 1.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.82 |
Solubility : | 14.8 mg/ml ; 0.152 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.82 |
Solubility : | 14.6 mg/ml ; 0.15 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.53 |
Solubility : | 28.6 mg/ml ; 0.294 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.83 |
Signal Word: | Danger | Class: | 3,8 |
Precautionary Statements: | P210-P240-P241-P242-P243-P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P403+P235-P405-P501 | UN#: | 2733 |
Hazard Statements: | H225-H302-H312-H332-H335-H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
38% | With triethylamine In methanol at 50℃; for 1h; | |
In tetrahydrofuran at 4 - 20℃; for 1.5h; | 3.C The mixture obtained was allowed to cool down to 4 °C using an ice bath and 18.3 g of Boc-anhydride dissolved in 50 mL of THF was added. The mixture obtained was stirred at rt for 1.5 h, solvent was evaporated and the evaporation residue obtained was subjected to chromatography (silica, toluene/EtOAc = 99:1 - 95:5). 13.16 g of Example 3, Step C product in the form of a colorless oil was obtained.1 H-NMR (200 MHz, CDC13, δ, ppm, characteristic signals): 1.44 (s, 9H), 2.03 (m, 2H), 2.45 (m, 3H), 3.09 (bs, 2H), 5.65 (s, 2H). MS-ESI+ (m/z): 395 (2M + H), 142 ( M - tBu). TLC: toluene/EtOAc = 9: 1, Rf = 0.5. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Cyclopentencarboxamid, LiAlH4; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: 38 percent / Et3N / methanol / 1 h / 50 °C 2.1: BH3*THF / tetrahydrofuran / 0 - 20 °C 2.2: H2O2; NaOH / H2O; tetrahydrofuran / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: 38 percent / Et3N / methanol / 1 h / 50 °C 2.1: BH3*THF / tetrahydrofuran / 0 - 20 °C 2.2: H2O2; NaOH / H2O; tetrahydrofuran / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h 5.1: DBN / acetonitrile / 4 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h 5.1: DBN / acetonitrile / 4 h / 20 °C 6.1: hydrogenchloride / diethyl ether; dichloromethane; water / 16 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h 5.1: DBN / acetonitrile / 4 h / 20 °C 6.1: hydrogenchloride / diethyl ether; dichloromethane; water / 16 h / 20 °C 7.1: hydrogenchloride / diethyl ether; dichloromethane / 0.17 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h 5.1: DBN / acetonitrile / 4 h / 20 °C 6.1: hydrogenchloride / diethyl ether; dichloromethane; water / 16 h / 20 °C 7.1: sodium tris(acetoxy)borohydride / dichloromethane / 24 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h 5.1: DBN / acetonitrile / 4 h / 20 °C 6.1: dichloromethane / 7 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / Reflux 1.2: 20 °C 2.1: 4-methyl-morpholine / tetrahydrofuran / 20 h / 20 °C 3.1: sodium azide / N,N-dimethyl-formamide / 20 h / 60 °C 4.1: water; triphenylphosphine / tetrahydrofuran / 4 h / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium azide / N,N-dimethyl-formamide / 20 h / 60 °C 2: water; triphenylphosphine / tetrahydrofuran / 4 h / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water; triphenylphosphine In tetrahydrofuran at 80℃; for 4h; | 3.C 18.6 g of this crude azide product was dissolved in 150 mL of THF and 5 mL of water. To the mixture obtained 26.17 g of triphenylphosphine was added and the reaction mixture obtained was stirred at 80 °C for 4 h. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 20 °C / Inert atmosphere; Glovebox 2: bis(1,5-cyclooctadiene)nickel (0); potassium phosphate; dicyclohexylphenylphosphine / 1,4-dioxane / 24 h / 120 °C / Inert atmosphere; Glovebox |
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