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[ CAS No. 6089-17-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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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| 6089-17-4
Chemical Structure| 6089-17-4
Structure of 6089-17-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6089-17-4 ]

CAS No. :6089-17-4 MDL No. :MFCD20621201
Formula : C4H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :KHZTWUIVCAAVDC-UHFFFAOYSA-N
M.W : 153.02 Pubchem ID :13111845
Synonyms :

Calculated chemistry of [ 6089-17-4 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.37
TPSA : 20.23 Ų

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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : 1.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.34
Solubility : 6.94 mg/ml ; 0.0454 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 12.0 mg/ml ; 0.0781 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.39
Solubility : 6.29 mg/ml ; 0.0411 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.73

Safety of [ 6089-17-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 UN#:1987
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6089-17-4 ]

* 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 [ 6089-17-4 ]

[ 6089-17-4 ] Synthesis Path-Downstream   1~31

  • 2
  • [ 28509-46-8 ]
  • [ 6089-17-4 ]
YieldReaction ConditionsOperation in experiment
With sodium borate; ethanol
With sodium tetrahydroborate In methanol
  • 3
  • [ 6089-17-4 ]
  • [ 112-67-4 ]
  • palmitic acid-(3-bromo-1-methyl-propyl ester) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With chloroform
  • 5
  • [ 6089-17-4 ]
  • [ 18162-48-6 ]
  • [ 65566-22-5 ]
YieldReaction ConditionsOperation in experiment
With 1H-imidazole In N,N-dimethyl-formamide
  • 6
  • [ 78-94-4 ]
  • [ 6089-17-4 ]
YieldReaction ConditionsOperation in experiment
(i) HBr, (ii) NaBH4; Multistep reaction;
  • 7
  • [ 6089-17-4 ]
  • [ 109-92-2 ]
  • [ 57685-61-7 ]
  • 8
  • [ 6089-17-4 ]
  • [ 109-92-2 ]
  • [ 57685-62-8 ]
  • 9
  • [ 6089-17-4 ]
  • [ 70063-12-6 ]
  • [ 121896-82-0 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In diethyl ether at -20 - -15℃;
  • 10
  • [ 6089-17-4 ]
  • [ 39063-51-9 ]
  • 2-oxo-2-diethylamino-4-methyl-1,3,2-thiaoxaphosphorinane [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine 1.) 60 deg C, 15 min, 2.) 60 deg C, 15 min, 3.) 85-90 deg C, 3 h; Yield given. Multistep reaction;
  • 11
  • [ 6089-17-4 ]
  • diethylamido-O-methylthiophosphoric acid triethylammonium salt [ No CAS ]
  • [ 116508-14-6 ]
  • diethylamido-O-methyl-S-(3-hydroxybutyl)thiophosphate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In benzene for 3h; Heating; Yield given;
  • 12
  • [ 6089-17-4 ]
  • triethylammonium salt of dimethylamido-O-phenylthiophosphric acid [ No CAS ]
  • [ 111862-78-3 ]
YieldReaction ConditionsOperation in experiment
53.3 g In benzene for 1h; Heating;
  • 13
  • [ 6089-17-4 ]
  • [ 2167-39-7 ]
YieldReaction ConditionsOperation in experiment
74 % Chromat. With Ph4SbOMe In 1,2-dichloro-ethane at 60℃; for 24h; sealed ampule;
  • 14
  • [ 6089-17-4 ]
  • [ 496-30-0 ]
  • [ 129627-18-5 ]
YieldReaction ConditionsOperation in experiment
97% With potassium carbonate In acetone at 25℃; for 2.5h;
  • 15
  • [ 59744-08-0 ]
  • [ 6089-17-4 ]
YieldReaction ConditionsOperation in experiment
72% With lithium bromide In acetone for 2h; Heating;
52% With lithium bromide In acetone
  • 16
  • [ 6089-17-4 ]
  • [ 17166-16-4 ]
  • Dimethyl-phosphoramidous acid 3-dimethylamino-1-methyl-propyl ester methyl ester; hydrobromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
In benzene
  • 17
  • [ 6089-17-4 ]
  • [ 963-16-6 ]
  • [ 199862-39-0 ]
YieldReaction ConditionsOperation in experiment
82% With lithium hexamethyldisilazane In tetrahydrofuran at 20℃; for 3h;
With lithium hexamethyldisilazane In tetrahydrofuran at 0 - 20℃; Yield given;
  • 18
  • [ 6089-17-4 ]
  • [ 81927-55-1 ]
  • [ 51666-29-6 ]
YieldReaction ConditionsOperation in experiment
52% With trifluorormethanesulfonic acid In tetrahydrofuran; hexane
YieldReaction ConditionsOperation in experiment
Rk.m. Aethoxy-tributyl-zinn -> <3-Brom-1-methyl-propoxy-(1)>-tributyl-zinn;
  • 21
  • [ 107-88-0 ]
  • [ 6089-17-4 ]
YieldReaction ConditionsOperation in experiment
With N-bromosuccinamide; triphenylphosphine In acetonitrile at 0 - 20℃;
  • 22
  • [ 6089-17-4 ]
  • [ 608523-19-9 ]
  • N6-benzyloxy-7-(3-hydroxybutyl)-9-(diphenylmethyl)adeninium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% In N,N-dimethyl-formamide at 70℃; for 72h;
  • 23
  • [ 6089-17-4 ]
  • [ 109-92-2 ]
  • 1-bromo-3-methyl-4-oxa-5-hexene [ No CAS ]
YieldReaction ConditionsOperation in experiment
27% With mercury(II) diacetate for 24h; Heating;
  • 24
  • [ 539-74-2 ]
  • [ 75-16-1 ]
  • [ 6089-17-4 ]
YieldReaction ConditionsOperation in experiment
In diethyl ether at 35℃; for 2h;
  • 25
  • (R)-4-butoxy-N-[3-fluoro-4-(3-methylamino-pyrrolidin-1-yl)-phenyl]-benzamide [ No CAS ]
  • [ 6089-17-4 ]
  • (R)-4-butoxy-N-(3-fluoro-4-[3-[(3-hydroxy-3-methylbutyl)-methylamino]-pyrrolidin-1-yl]-phenyl)-N-methylbenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In DMF (N,N-dimethyl-formamide) at 80℃; for 16h;
  • 26
  • [ 110-87-2 ]
  • [ 6089-17-4 ]
  • [ 590-90-9 ]
  • [ 107438-13-1 ]
YieldReaction ConditionsOperation in experiment
13 g (99%) With hydrogen bromide 12 (R)-1-(3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)1-methylpropyl)-3-piperidinecarboxylic Acid Hydrochloride Example 12 (R)-1-(3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)1-methylpropyl)-3-piperidinecarboxylic Acid Hydrochloride To 4-bromo-2-butanol (8.45 g, 0.055 mol, prepared in two steps starting from 4-hydroxy-2-butanone and hydrogen bromide, followed by reduction of the resulting product with sodium borohydride similarly as described in Zh.Obsch.Chim. 1964, 34, 3092 and Tetrahedron 1975, 31, 1251), 3,4-dihydro-2H-pyran (5.11 g, 0.060 mol) was added under stirring. The solution turned dark initially, but decolourised quickly while a highly exothermic reaction proceeded. The reaction mixture was stirred for an additional 3 h and then left to evaporate in vacuo for 0.5 h at 30° C. This afforded 13 g (99%) of crude 2-(3-bromo-1-methyl-propoxy)-tetrahydro-pyran.
  • 29
  • [ 6089-17-4 ]
  • [ 1033224-74-6 ]
  • [ 1033226-02-6 ]
YieldReaction ConditionsOperation in experiment
With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 23℃; for 18h; 95.1 Step 1: 1-(2-fluorophenyl)-1 ,3-dihydro-2,1 ,3-benzothiadiazole 2,2-dioxide (0.2 g, 0.8 mmol) was dissolved in tetrahydrofuran (10 mL) and triphenylphosphine (0.54 g, 0.9 mmol) was added followed by 4-bromobutan-2-ol (0.14 g, 0.9 mmol) and diisopropyl azodicarboxylate (0.18 g, 0.9 mmol). The mixture was stirred for 18 hours at 23 °C. The mixture was concentrated and purified via lsco chromatography (Redisep, silica, gradient 0- 50% ethyl acetate in hexane) to afford 0.22 g of 1-(3-bromo-1-methylpropyl)-3-(2- fluorophenyl)-1 ,3-dihydro-2,1 ,3- benzothiadiazole 2,2-dioxide.HRMS: calculated for C17H15FN2O, Exact Mass: 398.0100; found (ESI, [M+], 398.0102 HPLC purity 96.4% at 210-370 nm, 10.6 minutes; Xterra RP18, 3.5u, 150 x 4.6 mm column, 1.2 mLλninutes 85/15-5/95 (Ammonium formate buffer pH=3.5/ACN+MeOH) for 10 minutes hold 4 minutes.
With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran for 16h;
  • 30
  • [ 598-32-3 ]
  • [ 6089-17-4 ]
  • [ 5798-80-1 ]
YieldReaction ConditionsOperation in experiment
1: 25% 2: 15% With [VIVO(sal-l-val)(1,10-phenanthroline)]; dihydrogen peroxide; potassium bromide at 20℃; for 8h; Acidic conditions;
  • 31
  • [ 107-88-0 ]
  • [ 6089-17-4 ]
  • [ 6089-12-9 ]
YieldReaction ConditionsOperation in experiment
With 3-ethyl-2-chlorobenzoxazolium tetrafluoroborate; tetrabutylammomium bromide In acetonitrile at 25℃;
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