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[ CAS No. 868-72-4 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 868-72-4
Chemical Structure| 868-72-4
Chemical Structure| 868-72-4
Structure of 868-72-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 868-72-4 ]

CAS No. :868-72-4 MDL No. :MFCD00043758
Formula : C8H12Br2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HVICCJCVLLCDFQ-UHFFFAOYSA-N
M.W : 331.99 Pubchem ID :136669
Synonyms :

Calculated chemistry of [ 868-72-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.88
TPSA : 52.6 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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.391 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.255 mg/ml ; 0.000767 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.804 mg/ml ; 0.00242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.25

Safety of [ 868-72-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 868-72-4 ]

* 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.

  • Upstream synthesis route of [ 868-72-4 ]
  • Downstream synthetic route of [ 868-72-4 ]

[ 868-72-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 67-56-1 ]
  • [ 124-04-9 ]
  • [ 868-72-4 ]
YieldReaction ConditionsOperation in experiment
253 g
Stage #1: at 80℃;
Stage #2: at 80℃;
Thionyl chloride (323 g, 2.71 mol) was added in 70 ml portions over 2 h to adipic acid (197 g, 1.35 mol) heated at 80 °C in a three-neck round bottom flask equipped with a reflux condenser and a constant pressure dropping funnel. The mixture was stirred until gas evolution ceased and partial solid adipic acid still remained. An additional 100 ml of thionyl chloride was added in 7 h, and heating was continued until gas evolution ceased. Bromine (473 g, 2.96 mol) was added dropwise to the pale yellow reaction mixture over an ice bath, and a white precipitate formed during the addition. The white precipitate was collected by filtration and recrystallized from MeOH to offer 253 g of 3 as white power with a yield of 53percent.1H NMR (400 MHz, CDCl3, δ ppm): 2.00~2.05 (m, 2H), 2.28~2.35 (m, 2H), 3.80 (s, 6H), 4.24~4.26 (t, 2H).
Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 4, p. 1127 - 1141
[2] Journal of Organic Chemistry, 1972, vol. 37, p. 2418 - 2423
[3] Synthesis (Germany), 2012, vol. 44, # 11, p. 1736 - 1744
[4] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 21, p. 5855 - 5859
  • 2
  • [ 67-56-1 ]
  • [ 868-72-4 ]
Reference: [1] Patent: US6900238, 2005, B1, . Location in patent: Page/Page column 52
  • 3
  • [ 111-50-2 ]
  • [ 868-72-4 ]
Reference: [1] Journal of the Chemical Society, 1909, vol. 95, p. 276
[2] Tetrahedron Asymmetry, 2003, vol. 14, # 1, p. 127 - 137
[3] Bulletin de la Societe Chimique de France, 1989, # 6, p. 824 - 829
[4] Journal of the American Chemical Society, 2011, vol. 133, # 46, p. 18992 - 18998
[5] Angewandte Chemie - International Edition, 2015, vol. 54, # 35, p. 10294 - 10298
[6] Journal of the American Chemical Society, 2016, vol. 138, # 6, p. 2014 - 2020
  • 4
  • [ 67-56-1 ]
  • [ 29548-86-5 ]
  • [ 868-72-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1989, # 6, p. 824 - 829
[2] Tetrahedron Asymmetry, 2003, vol. 14, # 1, p. 127 - 137
[3] Journal of the American Chemical Society, 2011, vol. 133, # 46, p. 18992 - 18998
[4] Angewandte Chemie - International Edition, 2015, vol. 54, # 35, p. 10294 - 10298
[5] Journal of the American Chemical Society, 2016, vol. 138, # 6, p. 2014 - 2020
  • 5
  • [ 124-04-9 ]
  • [ 868-72-4 ]
Reference: [1] Tetrahedron Asymmetry, 2003, vol. 14, # 1, p. 127 - 137
[2] Journal of the American Chemical Society, 2011, vol. 133, # 46, p. 18992 - 18998
[3] Journal of the American Chemical Society, 2016, vol. 138, # 6, p. 2014 - 2020
  • 6
  • [ 868-72-4 ]
  • [ 1124-13-6 ]
Reference: [1] Tetrahedron Asymmetry, 2003, vol. 14, # 1, p. 127 - 137
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