Home Cart Sign in  
Chemical Structure| 629-03-8 Chemical Structure| 629-03-8

Structure of 1,6-Dibromohexane
CAS No.: 629-03-8

Chemical Structure| 629-03-8

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 629-03-8 ]

CAS No. :629-03-8
Formula : C6H12Br2
M.W : 243.97
SMILES Code : C(CCCBr)CCBr
MDL No. :MFCD00000272
InChI Key :SGRHVVLXEBNBDV-UHFFFAOYSA-N
Pubchem ID :12368

Safety of [ 629-03-8 ]

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

Computational Chemistry of [ 629-03-8 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

0.0 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.76
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

3.17
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.34
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

3.61
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

3.09
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.19

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-3.02
Solubility 0.233 mg/ml ; 0.000956 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.84
Solubility 0.352 mg/ml ; 0.00144 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-4.02
Solubility 0.0234 mg/ml ; 0.0000957 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

Low
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.54 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

3.16

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   1~22

  • 1
  • [ 629-03-8 ]
  • [ 3328-57-2 ]
  • [ 94291-61-9 ]
  • 2
  • [ 629-03-8 ]
  • [ 2986-17-6 ]
  • 1,6-bis-(<i>N,N'</i>-diisopropyl-carbamimidoylmercapto)-hexane [ No CAS ]
  • 3
  • [ 629-03-8 ]
  • [ 74-89-5 ]
  • [ 13093-04-4 ]
  • 4
  • [ 629-03-8 ]
  • [ 2986-17-6 ]
  • 2-[6-(N,N'-Diisopropyl-carbamimidoylsulfanyl)-hexyl]-1,3-diisopropyl-isothiourea [ No CAS ]
  • 5
  • [ 629-03-8 ]
  • [ 619-60-3 ]
  • [ 7424-54-6 ]
  • [ 56219-59-1 ]
  • 6
  • [ 629-03-8 ]
  • [ 767-00-0 ]
  • [ 94291-61-9 ]
YieldReaction ConditionsOperation in experiment
94.52% Weigh 20.36gNa was added to a 250ml three-necked flask containing 25ml of ethanol until Na was completely dissolved.To this, 200 ml of an ethanol solution containing 51.0 g of p-cyanophenol was added dropwise to control the feeding rate so that the reaction temperature was maintained at 25 to 30,After the addition was completed, the mixture was slowly heated to reflux. After 1 hour of reaction, 40.4 g of 1,6-dibromohexane was added dropwise to the reaction system to control the feeding rate. After completion of the addition, the reaction was carried out for 3 hours.After the reaction was completed, the temperature was lowered to below 10 , stirred for 2 hours, filtered and the filter cake was dried to give 55.4g of white powder. Yield: 94.52%.
81% In with stirring, thermometer, a reflux condenser of the dropping funnel and 2L in three-mouth bottle, to which in turn is added to sodium hydroxide 23.3g (0.56mol) and water 240 ml, after stirring to make it dissolve completely, cooling to room temperature; the instillment contains 66.7g (0.56mol) 4-cyano phenol 267 ml ethanol solution, control drop of acceleration, keeping the temperature at the 25-30 C; after dripping slowly increase, 80 C reaction 2h, cooling to room temperature; dropwise 65.3g (0.27mol) 1,6- two hexyl bromides, reflux (80-85 C) 8-10h, cooling to 0 C, stirring 2-3h, filtered, white solid product I shall be intermediate 98g, to the wet product 417 ml in ethanol, heating and stirring to 75 C reflux reaction 2-3h, cooling, about 50 C the left and right filter, drying filter cake, weighing more 70.01g, yield 81%.
  • 7
  • [ 629-03-8 ]
  • [ 605-32-3 ]
  • 2-[(6-bromohexyl)oxy]anthracene-9,10-dione [ No CAS ]
  • 2,2'-[hexane-1,4-diylbis(oxy)]anthracene-9,10-dione [ No CAS ]
  • 8
  • [ 629-03-8 ]
  • sodium-compound of (+-)-cyclopenten-(2)-yl-malonic acid diethyl ester [ No CAS ]
  • [ 89365-50-4 ]
  • 9
  • [ 66033-92-9 ]
  • [ 629-03-8 ]
  • [ 26278-79-5 ]
  • [ 1203457-26-4 ]
  • 10
  • [ 66033-92-9 ]
  • [ 629-03-8 ]
  • [ 118526-19-5 ]
  • [ 1203457-20-8 ]
  • 11
  • [ 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.
  • 13
  • [ 629-03-8 ]
  • [ 33893-89-9 ]
  • [ 1354945-93-9 ]
  • [ 1354945-92-8 ]
  • 14
  • [ 629-03-8 ]
  • [ 605-32-3 ]
  • 2-[(6-bromohexyl)oxy]anthracene-9,10-dione [ No CAS ]
  • 15
  • [ 629-03-8 ]
  • [ 3939-23-9 ]
  • 1,6-bis(3-bromo-10H-phenothiazin-10-yl)hexane [ No CAS ]
  • 16
  • [ 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 ]
  • 17
  • [ 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.
  • 18
  • [ 629-03-8 ]
  • [ 78430-91-8 ]
  • 3,3’-(hexane-1,6-diyl)bis[1-(4-vinylbenzyl)-1H-imidazol-3-ium]bromide [ No CAS ]
  • 19
  • [ 6086-21-1 ]
  • [ 629-03-8 ]
  • 4,4′-(hexane-1,6-diyl)bis(1-methyl-1,2,4-triazolium) bromide [ No CAS ]
  • 20
  • [ 629-03-8 ]
  • [ 349-58-6 ]
  • C14H15BrF6O [ No CAS ]
  • 21
  • [ 1081548-91-5 ]
  • [ 629-03-8 ]
  • 1-((1R,2R)-2-hydroxy-1,2-diphenylethyl)-1-methylazepan-1-ium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With potassium carbonate; In acetonitrile; for 12h;Reflux; To a solution of amine (2b) (25 g, 110 mmol, 1.0 eq) in acetonitrile(200 mL), were charged K2CO3 (30.40 g, 220 mmol,2.0 eq) and 1,6 dibromo hexane (29.55 g, 121 mmol, 1.1 eq).The reaction mixture was heated to reflux and stirred for12 h. After completion of reaction, it was cooled and filtered.The solvent was evaporated from filtrate under vacuumto get crude material, which was recrystallized byusing acetone (125mL) to get pure 1-((1R,2R)-2-hydroxy-1,2-diphenylethyl)-1-methylazepan-1-ium bromide (2c) as awhite colored solid, (31.81 g, 74%).(2c) - White solid, Yield 31.81 g, 74%, M.p.: morethan 238 C, [alpha]D20 26.23 (c 1.0 in Methanol); 1H NMR(500MHz, DMSO-d6- very less solubility) delta: 1.52-1.94 (m,8H), 3.21 (s, 3H), 3.64-4.16 (m, 4H), 4.62 (d, J = 2.5 Hz,1H), 5.81 (d, J = 2.0 Hz, 1H), 6.58 (s, 1H, D2O exchangeable),6.92-8.17 (m, 10H); 13C NMR (125MHz DMSO-d6very less solubility) delta: 129.1, 128.9, 128.8, 128.4, 128.3,127.4, 127.2, 82.5,74.4, 72.2, 71.8, 71.1, 66.3, 65.6, 64.4,55.6,28.7, 27.1, 23.4, 23.3; IR (ATR), nu /cm-1 3422, 3061,1480, 1492, 730, 707. Anal. calculated for C21H28NOBr: C,64.61; H, 7.23; N, 3.59. Found; C, 64.55; H, 7.21; N, 3.60.
  • 22
  • [ 40263-57-8 ]
  • [ 629-03-8 ]
  • 3-[(6-bromohexyl)oxy]-2-iodopyridine [ No CAS ]
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 629-03-8 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 3344-70-5

A111960 [3344-70-5]

1,12-Dibromododecane

Similarity: 1.00

Chemical Structure| 693-58-3

A125696 [693-58-3]

1-Bromononane

Similarity: 1.00

Chemical Structure| 4101-68-2

A125763 [4101-68-2]

1,10-Dibromodecane

Similarity: 1.00

Chemical Structure| 112-71-0

A145420 [112-71-0]

1-Bromotetradecane

Similarity: 1.00

Chemical Structure| 111-24-0

A154427 [111-24-0]

1,5-Dibromopentane

Similarity: 1.00

Bromides

Chemical Structure| 3344-70-5

A111960 [3344-70-5]

1,12-Dibromododecane

Similarity: 1.00

Chemical Structure| 693-58-3

A125696 [693-58-3]

1-Bromononane

Similarity: 1.00

Chemical Structure| 4101-68-2

A125763 [4101-68-2]

1,10-Dibromodecane

Similarity: 1.00

Chemical Structure| 112-71-0

A145420 [112-71-0]

1-Bromotetradecane

Similarity: 1.00

Chemical Structure| 111-24-0

A154427 [111-24-0]

1,5-Dibromopentane

Similarity: 1.00