There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
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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CAS No. : | 616-24-0 | MDL No. : | MFCD00008096 |
Formula : | C5H13N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PQPFFKCJENSZKL-UHFFFAOYSA-N |
M.W : | 87.16 | Pubchem ID : | 12019 |
Synonyms : |
|
Num. heavy atoms : | 6 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 28.86 |
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) : | -6.02 cm/s |
Log Po/w (iLOGP) : | 1.88 |
Log Po/w (XLOGP3) : | 1.14 |
Log Po/w (WLOGP) : | 1.13 |
Log Po/w (MLOGP) : | 1.16 |
Log Po/w (SILICOS-IT) : | 0.44 |
Consensus Log Po/w : | 1.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.97 |
Solubility : | 9.41 mg/ml ; 0.108 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.28 |
Solubility : | 4.57 mg/ml ; 0.0524 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.05 |
Solubility : | 7.77 mg/ml ; 0.0891 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 3,8 |
Precautionary Statements: | P210-P280-P305+P351+P338-P310 | UN#: | 2733 |
Hazard Statements: | H225-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
99.5% | With bis-triphenylphosphine-palladium(II) chloride; palladium diacetate; sodium carbonate; sodium t-butanolate In 5,5-dimethyl-1,3-cyclohexadiene at 90℃; for 6 h; | General procedure: 3,4-Dimethyl iodobenzene (0.10 mol) was dissolved in xylene (200 mL), and bistriphenylphosphine palladium dichloride was added.(0.0005 mol) and tert-butyl potassium (0.20 mol), after stirring, 3-aminopentane (0.11 mol) was added, the reaction temperature was adjusted to 90 ° C, and the reaction was carried out for 6 hr. After the reaction, the mixture was cooled to room temperature, and filtered. 100 ml of 5percent aqueous citric acid solution, 100 ml of saturated sodium carbonate solution,Wash with 100 ml of saturated brine and dry over anhydrous sodium sulfate.The mixture was concentrated under reduced pressure until the liquid surface was not foamed to afford 18.4 g of an oily product. The product yield was 96.3percent based on 3,4-dimethyl iodobenzene, and the purity was determined by HPLC to be 96.8 percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98.4% | With bis-triphenylphosphine-palladium(II) chloride; palladium diacetate; sodium carbonate; sodium t-butanolate In toluene at 90℃; for 6 h; | General procedure: 3,4-dimethylTrifluoromethylsulfonylBenzene (0.10 mol) was dissolved in toluene (200 mL), bistriphenylphosphine palladium dichloride (0.0005 mol) and sodium t-butoxide (0.20 mol) were added, and after stirring, 3-aminopentane (0.11 mol) was added. , the reaction temperature is 90 ° C, the reaction is 6 hr, the reaction is cooled to room temperature, filtered, and the mother liquor is washed successively with 100 ml of 5percent aqueous citric acid solution, 100 ml of saturated sodium carbonate solution, and 100 ml of saturated saline.Dry over anhydrous sodium sulfate,Concentration under reduced pressure gave an oil (18.4 g).Based on 3,4-dimethyltrifluoromethylsulfonylbenzene,The product yield was 96.3percent and the purity was 96.8percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98.9% | With bis-triphenylphosphine-palladium(II) chloride; palladium diacetate; sodium carbonate; sodium t-butanolate In toluene at 80℃; for 6 h; | General procedure: 3,4-Dimethylchlorobenzene (0.10 mol) was dissolved in toluene (200 mL), and tetrakistriphenylphosphine palladium (0.0005 mol) and potassium t-butoxide (0.20 mol) were added.After stirring well, 3-aminopentane (0.11 mol) was added.Adjust the reaction temperature to 80 ° C, the reaction for 6 hr,After the reaction, it was cooled to room temperature and filtered.The mother liquor is sequentially used with 100 ml of 5percent aqueous citric acid solution, 100 ml of saturated sodium carbonate solution,Wash with 100 ml of saturated brine and dry over anhydrous sodium sulfate.Concentrate under reduced pressure until the liquid surface does not blister.Obtained 18.3 g of oil,That is, N-(1-ethylpropyl)-3,4-dimethylaniline. The product yield was 95.8percent based on 3,4-dimethylchlorobenzene.The purity by HPLC was 97.3percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93.7% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; caesium carbonate In toluene at 80℃; for 6 h; | General procedure: 3,4-Dimethylbromobenzene (0.10 mol) was dissolved in toluene (200 mL), palladium acetate (0.0005 mol), sodium carbonate (0.10 mol) and cesium carbonate (0.10 mol) were added, and the mixture was stirred well, 3- Aminopentane (0.11 mol), the reaction temperature was adjusted to 80 ° C, and the reaction was carried out for 6 hr. After the reaction, the mixture was cooled to room temperature, filtered, and the mother liquid was washed successively with 100 ml of 5percent aqueous citric acid solution, 100 ml of saturated sodium carbonate solution, and 100 ml of saturated saline. The mixture was dried over sodium sulfate and concentrated under reduced pressure to dryness to dryness to give a solvent (17.5 g). The product yield was 91.6percent based on 3,4-dimethylbromobenzene, and the purity was 91.1percent by HPLC.: |
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