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[ CAS No. 3344-70-5 ] {[proInfo.proName]}

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Chemical Structure| 3344-70-5
Chemical Structure| 3344-70-5
Structure of 3344-70-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3344-70-5 ]

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Product Details of [ 3344-70-5 ]

CAS No. :3344-70-5 MDL No. :MFCD00000226
Formula : C12H24Br2 Boiling Point : -
Linear Structure Formula :Br(CH2)12Br InChI Key :ZJJATABWMGVVRZ-UHFFFAOYSA-N
M.W : 328.13 Pubchem ID :18766
Synonyms :

Calculated chemistry of [ 3344-70-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 11
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.54
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.04
Log Po/w (XLOGP3) : 6.91
Log Po/w (WLOGP) : 5.68
Log Po/w (MLOGP) : 5.28
Log Po/w (SILICOS-IT) : 5.66
Consensus Log Po/w : 5.51

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.5
Solubility : 0.00103 mg/ml ; 0.00000315 mol/l
Class : Moderately soluble
Log S (Ali) : -6.72
Solubility : 0.0000623 mg/ml ; 0.00000019 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.42
Solubility : 0.000126 mg/ml ; 0.000000384 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.76

Safety of [ 3344-70-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3344-70-5 ]

* 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 [ 3344-70-5 ]

[ 3344-70-5 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 3344-70-5 ]
  • [ 117-78-2 ]
  • 9,10-Dioxo-9,10-dihydro-anthracene-2-carboxylic acid 12-bromo-dodecyl ester [ No CAS ]
  • 2
  • [ 1802-20-6 ]
  • [ 3344-70-5 ]
  • 1,12-bis(3'-pentylpyridinium)dodecane dichloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% 1,12-Dibromododecane (0.20 g, 0.61 mmol) was dissolved in 4-methyl-2- pentanone (2.0 ml) and <strong>[1802-20-6]3-pentylpyridine</strong> (0.20 g, 1.34 mmol) was added. The mixture was 5 stirred at reflux for 20 h under a nitrogen atmosphere, and the solvent was removed under reduced pressure. The crude was triturated with Et2O (8 x 10 ml), and the solvent was removed under reduced pressure. The residue was purified by Al2O3 chromatography <n="32"/>(neutral, activity H-III)5 using gradient elution (starting with CHCl3/MeOH = 2 % to 10 %). The residue was passed down a column of Lewatit MP-64 anion resin (Cl"), eluting with EtOH. The resulting fractions were combined and the solvent removed under reduced pressure to give the above compound as a light yellow waxy oil (0.28 g, 85 %).5 1H NMR (300 MHz, CDCl3): delta 9.55 (4H, m, CH(2',6')), 8.20 (2H, d, J= 6.5 Hz, CH(4')), 8.07 (2H3 m, CH(3')), 5.00 (4H5 m5 CH2(I)), 3.10 (4H5 m, CH2(I")), 2.89 (4H5 m, CH2(2"))5 2.06 (4H5 m5 CH2(2))5 1.72 (4H5 m5 CH2(3"))5 1.33 (12H5 m, CH2(354,4")), 1.33 (8H5 m, CH2(5,6)), 0.96 (6H, m, CH3(5")). 13C NMR (300 MHz, CDCl3): 164.2, 144.2, 128.5, 61.2, 35.6, 32.2, 31.4, 29.5, 29.4, 29.1, 26.2, 22.4, 13.3, 1 signal obscured or io overlapping. MS: m/z ESI (positive ion) 233 [M-2C1"]2+ (18 %), 465 [M-2Cl"-H+]+ (10). Found [M-2C1"]2+ 233.2136, [C16H27N]2+ requires 233.2144.
  • 3
  • [ 3344-70-5 ]
  • [ 739-58-2 ]
  • poly(4-(dimethylamino)phenyldiphenylphosphonium-alt-dodecane) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In DMF (N,N-dimethyl-formamide); for 168h; 4- (DIMETHYLAMINO) phenyldiphenylphosphine (1.73 mmoles, 0.529 g) and 1,12-dibromododecane (1.73 mmoles, 0.569 g) were dissolved in DMF (1 ml) and shaken for 1 week.
  • 4
  • [ 1802-20-6 ]
  • [ 3344-70-5 ]
  • 2Br(1-)*C32H54N2(2+) [ No CAS ]
  • 5
  • [ 3344-70-5 ]
  • [ 156897-06-2 ]
  • [ 1332505-36-8 ]
  • 6
  • C10H12N5O7PS [ No CAS ]
  • [ 3344-70-5 ]
  • [ 19362-77-7 ]
  • guanosine-3',5'-cyclic monophosphate-[8-thio-(dodecanyl)-(4-thio-phenyl-4''-thio-phenylthio)-(dodecanyl)-thio-8]-guanosine-3',5'-cyclic monophosphate [ No CAS ]
YieldReaction ConditionsOperation in experiment
26% General procedure: A solution of 8-T-cGMP (200 mM, 1 eq) and N.N-diisopropylethylamine (2 eq) in DMSO was added portionwise over 30 min to a solution of 1 , 12-dibromdodecane (1.5 M, 15 eq) in (0803) DMSO at 40 C. The reaction mixture was stirred until no further reaction progress was observed (< 10 % remaining starting material). The solvent was removed through high vacuum evaporation with a speedvac concentrator. The residue was dissolved in (0804) MeCN/water (8:1 , v/v), washed with petroleum ether (3 x) and the aqueous phase evaporated to dryness using a rotary evaporator. The crude product was dissolved in DMF (115 mM). 4,4"-Thiobisbenzenthiol (0.5 eq) and Nu,Nu-diisopropylethylamine (2.2 eq) were added successively. The reaction mixture was stirred until the starting material was completely consumed. The solvent was removed through high vacuum evaporation with a speedvac concentrator. The residue was dissolved in water (1 mL), washed with ethyl acetate (3 x 1 mL), subjected to preparative reversed phase hplc and desalted. (0805) Yield f Purity) :26 % (> 99 %). (0806) HPLC: (57 % MeCN, 30 mM NaH2PO* buffer, pH 6.8). (0807) UV-VIS: Amax = 275 nm (pH 7), epsilon = 24660 (est.). (0808) ESI- S (+): m/z calculated for C56H73N10O14P2S5 (P+H]+): 1337.39, found: 1337. (0809) ESS-MS (-): m/z calculated for C56H77N10O14P2S5 ([M-H] ): 1335.37, found: 1335.
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