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[ CAS No. 25542-62-5 ] {[proInfo.proName]}

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HazMat Fee +

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 25542-62-5
Chemical Structure| 25542-62-5
Chemical Structure| 25542-62-5
Structure of 25542-62-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 25542-62-5 ]

CAS No. :25542-62-5 MDL No. :MFCD00000270
Formula : C8H15BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DXBULVYHTICWKT-UHFFFAOYSA-N
M.W : 223.11 Pubchem ID :117544
Synonyms :

Calculated chemistry of [ 25542-62-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.72
TPSA : 26.3 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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.985 mg/ml ; 0.00441 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.417 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.127 mg/ml ; 0.000569 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 25542-62-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:3272
Hazard Statements:H225-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 25542-62-5 ]

* 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.

  • Upstream synthesis route of [ 25542-62-5 ]
  • Downstream synthetic route of [ 25542-62-5 ]

[ 25542-62-5 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 67-56-1 ]
  • [ 25542-62-5 ]
  • [ 14273-90-6 ]
Reference: [1] Journal of Catalysis, 2009, vol. 262, # 1, p. 18 - 26
  • 2
  • [ 5299-60-5 ]
  • [ 25542-62-5 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 44, p. 8143 - 8147
[2] Chemistry - A European Journal, 2011, vol. 17, # 40, p. 11290 - 11295
[3] Journal of the Chemical Society, 1937, p. 718,720
[4] Journal of the Indian Chemical Society, 1942, vol. 19, p. 305
[5] Journal of the Chemical Society, 1937, p. 718,720
[6] Journal of the Chemical Society, 1937, p. 718,720
  • 3
  • [ 64-17-5 ]
  • [ 4224-70-8 ]
  • [ 25542-62-5 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 21, p. 5708 - 5712
[2] New Journal of Chemistry, 2017, vol. 41, # 7, p. 2769 - 2779
[3] Organic Preparations and Procedures International, 1991, vol. 23, # 2, p. 214 - 216
[4] Journal of Organic Chemistry, 1995, vol. 60, # 21, p. 7072 - 7074
[5] Tetrahedron Letters, 2001, vol. 42, # 24, p. 3959 - 3961
[6] Journal of the Chemical Society, 1949, p. 1475
[7] Journal of the American Chemical Society, 1944, vol. 66, p. 839
[8] Annales de Chimie (Cachan, France), 1957, vol. <13>2, p. 682,700
[9] Journal fuer Praktische Chemie (Leipzig), 1970, vol. 312, p. 1058 - 1062
[10] Journal of Organic Chemistry, 1975, vol. 40, # 23, p. 3456 - 3458
[11] Journal of Medicinal Chemistry, 2012, vol. 55, # 16, p. 7163 - 7172
[12] Chinese Journal of Chemistry, 2014, vol. 32, # 2, p. 157 - 162
[13] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 5, p. 468 - 473
[14] ACS Chemical Neuroscience, 2017, vol. 8, # 9, p. 1949 - 1959
[15] Tetrahedron, 2017, vol. 73, # 44, p. 6275 - 6285
  • 4
  • [ 4224-70-8 ]
  • [ 25542-62-5 ]
Reference: [1] Patent: EP748310, 1999, B1,
[2] Patent: US5827881, 1998, A,
  • 5
  • [ 502-44-3 ]
  • [ 25542-62-5 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1985, vol. 24, p. 1081 - 1083
[2] Canadian Journal of Chemistry, 1983, vol. 61, p. 2016 - 2021
  • 6
  • [ 1191-25-9 ]
  • [ 25542-62-5 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 1475
[2] Journal of the American Chemical Society, 1944, vol. 66, p. 839
  • 7
  • [ 29512-97-8 ]
  • [ 25542-62-5 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1993, # 7, p. 1562 - 1572
  • 8
  • [ 105-60-2 ]
  • [ 64-17-5 ]
  • [ 25542-62-5 ]
Reference: [1] Chemische Berichte, 1954, vol. 87, p. 356,362
  • 9
  • [ 110-86-1 ]
  • [ 5299-60-5 ]
  • [ 7789-60-8 ]
  • [ 25542-62-5 ]
Reference: [1] Journal of the Chemical Society, 1937, p. 718,720
  • 10
  • [ 5299-60-5 ]
  • [ 7664-93-9 ]
  • [ 10035-10-6 ]
  • [ 25542-62-5 ]
Reference: [1] Journal of the Chemical Society, 1937, p. 718,720
  • 11
  • [ 25542-62-5 ]
  • [ 628-91-1 ]
  • [ 123-29-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2004, vol. 43, # 45, p. 6180 - 6182
  • 12
  • [ 25542-62-5 ]
  • [ 26496-94-6 ]
Reference: [1] Patent: US4804658, 1989, A,
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