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[ CAS No. 479065-36-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Chemical Structure| 479065-36-6
Chemical Structure| 479065-36-6
Structure of 479065-36-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 479065-36-6 ]

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Product Details of [ 479065-36-6 ]

CAS No. :479065-36-6 MDL No. :MFCD18366253
Formula : C6H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :JCIAQQOICXUMNX-UHFFFAOYSA-N
M.W : 115.17 Pubchem ID :21054629
Synonyms :

Calculated chemistry of [ 479065-36-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.63
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : -0.04
Log Po/w (WLOGP) : 0.37
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 0.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.46
Solubility : 39.7 mg/ml ; 0.344 mol/l
Class : Very soluble
Log S (Ali) : -0.25
Solubility : 64.8 mg/ml ; 0.562 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.52
Solubility : 34.8 mg/ml ; 0.302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 479065-36-6 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P210-P240-P241-P242-P243-P261-P264-P270-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 UN#:2924
Hazard Statements:H225-H302-H312-H315-H318-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 479065-36-6 ]

* 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.

  • Downstream synthetic route of [ 479065-36-6 ]

[ 479065-36-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 479065-36-6 ]
  • [ 1400993-14-7 ]
  • [ 1400992-84-8 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran for 2h; Inert atmosphere; Cooling with ice; 31 Under nitrogen atmosphere, a mixture of 1- ( tetrahydrofuran-3-yl ) ethylamine and anhydrous tetrahydrofuran was cooled under ice-bath, then, to the mixture, 0.67 g of (2E, 4E ) -nona-2 , 4-dienoyl chloride was dropwised. After dropwise, the mixture was taken from ice- bath and stirred for 2 hours. The reaction mixture was filtered, then, the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography to give 0.21 g of (2E, 4E)-N-[1- ( tetrahydrofuran-3-yl) ethyl] nona-2, 4-dienamide of the following formula (hereinafter, referred to as The Present Compound (31) ) . The Present Compound (31)XH N R (CDC13) : δ ρριη: 0.90 (3H, t), 1.18 (3H, dd) , 1.28-1.44 (4H, m) , 1.70 (1H, tt), 2.00 (1H, dt) , 2.15 (2H, q) , 2.26-2.34 (1H, m) , 3.48 (0.5H, t) , 3.66-3.80 (2. OH, m) , 3.84-3.92 (1.5H, m) , 4.06-4.17 (1H, m) , 5.32 (0.5H, br s), 5.46 (0.5H, br s), 5.71 (1H, dd) , 6.06-6.16 (2H, m) , 7.14- 7.22 (lH,m)
  • 2
  • [ 479065-36-6 ]
  • 3-(pyridin-3-yl)cyclobutanone [ No CAS ]
  • C15H22N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 60h; Sealed tube;
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