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[ CAS No. 2783-17-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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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+
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Chemical Structure| 2783-17-7
Chemical Structure| 2783-17-7
Structure of 2783-17-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2783-17-7 ]

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Product Details of [ 2783-17-7 ]

CAS No. :2783-17-7 MDL No. :MFCD00008155
Formula : C12H28N2 Boiling Point : -
Linear Structure Formula :- InChI Key :QFTYSVGGYOXFRQ-UHFFFAOYSA-N
M.W : 200.36 Pubchem ID :17727
Synonyms :
Chemical Name :1,12-Diaminododecane

Calculated chemistry of [ 2783-17-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 11
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 65.21
TPSA : 52.04 ?2

Pharmacokinetics

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) : -8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : -0.8
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.15
Solubility : 282.0 mg/ml ; 1.41 mol/l
Class : Highly soluble
Log S (Ali) : 0.19
Solubility : 308.0 mg/ml ; 1.54 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.019 mg/ml ; 0.0000946 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.71

Safety of [ 2783-17-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P272-P280-P303+P361+P353-P304+P340-P330-P305+P351+P338-P310-P331-P363-P403+P233-P501 UN#:3259
Hazard Statements:H302-H314-H317 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2783-17-7 ]

* 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 [ 2783-17-7 ]

[ 2783-17-7 ] Synthesis Path-Downstream   1~10

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YieldReaction ConditionsOperation in experiment
48.3% In chloroform; for 24h;Reflux; General procedure: N-(2-Hydroxyethyl)maleimide (1) and the diamine (2a-d) were dissolved in 50 mL of chloroform and refluxed for 24 h. The solvent was removed in vacuo. The residue was chromatographed on a silica gel column to afford the desired product.
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  • 9
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  • [ 28170-07-2 ]
  • [ 66095-20-3 ]
YieldReaction ConditionsOperation in experiment
45% In ethanol; at 65℃; Benzyl carbonate (5 g, 21.9 mmol) was dissolved in 10 ml ethanol and was added dropwise to a solution of 1,12-diaminododecane 48 (4.83 g, 24.1 mmol) in 25 ml ethanol. The resulting mixture was stirred overnight at reflux.After cooling to room temperature, 50 ml of ethanol was added, resulting in a precipitate that was removed byfiltration and washed with 100 ml of ethanol. The ethanol was subsequently concentrated to approximately 10 mland stirred with aqueous HCl (450 ml, 1M) for 30 minutes. The resulting salt was collected by filtration, washedwith 1 M HCl, and stirred for 16 hours in aqueous HCl (250 ml, 1M). The solid was collected by filtration andwashed with diethyl ether (2x 100 ml) and dichloromethane (3x 100 ml). The resulting residue was dissolved in200 ml of dichloromethane and 50 ml of ethanol. This solution was washed twice with 50 ml of a 1 M solutionof sodium hydroxide. The aqueous phase was extracted twice with 50 ml dichloromethane and once with 50 mlof chloroform containing 10 % methanol. The combined organic layers were dried over Na2SO4 en concentratedin vacuo to afford the crude product, which was purified by column chromatography using silica, eluting withdichloromethane containing 10-15% methanol and 1-2% triethylamine yielding the pure product (3.33 g, 45 %).1H NMR (400 MHz, CDCl3): delta 1.15 (s, 2H), 1.26 (m, 16H), 1.45 (m, 4H), 2.65 (t, 2H), 3.18 (q, 2H), 5.08 (s,2H), 7.37 (m, 5H) ppm. 13C NMR (400 MHz, CDCl3): delta 26.58, 26.68, 29.11, 29.64, 29.37, 29.40, 29.68, 32.95,40.80, 41.84, 66.38, 75.60, 75.62, 127.79, 127.88, 128.32, 136.50, 156.77 ppm. RP-LCMS: calc. Mw = 334.3g/mol, found m/z: 335.4 [M+H]+.
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