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[ CAS No. 629-03-8 ] {[proInfo.proName]}

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Chemical Structure| 629-03-8
Chemical Structure| 629-03-8
Structure of 629-03-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 629-03-8 ]

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Product Details of [ 629-03-8 ]

CAS No. :629-03-8 MDL No. :MFCD00000272
Formula : C6H12Br2 Boiling Point : -
Linear Structure Formula :(C3H6Br)2 InChI Key :SGRHVVLXEBNBDV-UHFFFAOYSA-N
M.W : 243.97 Pubchem ID :12368
Synonyms :

Calculated chemistry of [ 629-03-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.7
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 3.34
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.233 mg/ml ; 0.000956 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.352 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0234 mg/ml ; 0.0000957 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.16

Safety of [ 629-03-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P305+P351+P338 UN#:3082
Hazard Statements:H302+H332-H317-H318-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 629-03-8 ]

* 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 [ 629-03-8 ]

[ 629-03-8 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 629-03-8 ]
  • [ 2986-17-6 ]
  • 1,6-bis-(<i>N,N'</i>-diisopropyl-carbamimidoylmercapto)-hexane [ No CAS ]
  • 2
  • [ 629-03-8 ]
  • [ 2986-17-6 ]
  • 2-[6-(N,N'-Diisopropyl-carbamimidoylsulfanyl)-hexyl]-1,3-diisopropyl-isothiourea [ No CAS ]
  • 3
  • [ 629-03-8 ]
  • [ 619-60-3 ]
  • [ 7424-54-6 ]
  • [ 56219-59-1 ]
  • 4
  • [ 629-03-8 ]
  • sodium-compound of (+-)-cyclopenten-(2)-yl-malonic acid diethyl ester [ No CAS ]
  • [ 89365-50-4 ]
  • 5
  • [ 66033-92-9 ]
  • [ 629-03-8 ]
  • [ 26278-79-5 ]
  • [ 1203457-26-4 ]
  • 6
  • [ 629-03-8 ]
  • [ 452339-73-0 ]
  • [ 503068-33-5 ]
YieldReaction ConditionsOperation in experiment
A solution of (5R)-5-(2, 2-DIMETHYL4H-1, 3-BENZODIOXIN-6-YL)-1, 3-OXAZOLIDIN-2-ONE (2. 00g) (WO 02/066422) in DMF (60ML) under nitrogen was treated with sodium hydride (60% dispersion in mineral oil, 385mg) and the mixture stirred at 20 for 30min. A solution of 1,6-dibromohexane (4. 94MOI) was added and the mixture was stirred at 20 for 3h. Phosphate buffer solution (pH 6.5, 30MI) and water (150ML) were added and the mixture was extracted with ET20. The extract was washed with water and dried (Na2SO4). The solvent was evaporated in vacuo and the residue purified by flash chromatography on silica gel. Elution with DCM then MEOH-DCM (1: 50) gave the title compound (2. 565G). LCMS RT = 3. 71 min.
  • 8
  • [ 629-03-8 ]
  • [ 33893-89-9 ]
  • [ 1354945-93-9 ]
  • [ 1354945-92-8 ]
  • 9
  • [ 629-03-8 ]
  • [ 3939-23-9 ]
  • 1,6-bis(3-bromo-10H-phenothiazin-10-yl)hexane [ No CAS ]
  • 10
  • [ 629-03-8 ]
  • [ 3939-23-9 ]
  • 1,6-bis(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-phenothiazin-10-yl)hexane [ No CAS ]
  • 11
  • [ 21252-69-7 ]
  • [ 629-03-8 ]
  • 3-(6-bromohexyl)-1-octylimidazolium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% In acetonitrile; for 24h;Reflux; Inert atmosphere; 1,6-Dibromohexane (10.00 g, 42 mmol) was dissolved in anhydrous acetonitrile (10 mL) and introduced into a three-neck round-bottom flask. After the solution was heated gently to reflux, a solution of 1 (0.50 g, 2.80 mmol) in anhydrous acetonitrile (5 mL) was added dropwise under N2 atmosphere. The reaction mixture was stirred for 24 h at reflux and then cooled to room temperature. The solvent was removed to give a residue, which was purified by washing with anhydrous diethyl ether (35 mL), and concentrated under reduced pressure. The residue was dried under vacuum to afford 2 as a puce oil (1.01 g,85 percent). deltaH (CDCl3, 400 MHz) 10.32 (1H, s), 7.62 (1H, s), 7.50 (1H, s), 4.40 (2H, t, J 7.2), 4.34 (2H, t, J 7.6), 3.43?3.40 (4H, m), 2.03?1.84 (6H, m), 1.51?1.23 (12H, m), 0.87 (3H, t, J 6.8). deltaC (CDCl3, 100 MHz) 136.3, 122.1, 121.8, 49.9, 49.6, 33.7, 32.3,32.1, 31.5, 30.1, 30.0, 28.9, 27.2, 26.1, 25.1, 22.4, 14.0. m/z (ESI) 345 ([M]+). m/z 345.1733. HRMS (ESI) Anal. Calc. for C17H32BrN2 ([M]+) 345.1728.
  • 12
  • [ 6086-21-1 ]
  • [ 629-03-8 ]
  • 4,4′-(hexane-1,6-diyl)bis(1-methyl-1,2,4-triazolium) bromide [ No CAS ]
  • 13
  • [ 629-03-8 ]
  • [ 349-58-6 ]
  • C14H15BrF6O [ No CAS ]
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