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[ CAS No. 1204-21-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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 1204-21-3
Chemical Structure| 1204-21-3
Chemical Structure| 1204-21-3
Structure of 1204-21-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1204-21-3 ]

CAS No. :1204-21-3 MDL No. :MFCD00000198
Formula : C10H11BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RGQNFYVSEWDUEI-UHFFFAOYSA-N
M.W : 259.10 Pubchem ID :70997
Synonyms :

Calculated chemistry of [ 1204-21-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.49
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.275 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.487 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0356 mg/ml ; 0.000137 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.1

Safety of [ 1204-21-3 ]

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 [ 1204-21-3 ]

* 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 [ 1204-21-3 ]
  • Downstream synthetic route of [ 1204-21-3 ]

[ 1204-21-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1204-21-3 ]
  • [ 1201-38-3 ]
Reference: [1] Synthetic Communications, 2008, vol. 38, # 4, p. 567 - 575
[2] Tetrahedron Letters, 1980, vol. 21, p. 3195 - 3198
[3] Synthetic Communications, 2007, vol. 37, # 1, p. 149 - 156
  • 2
  • [ 67-56-1 ]
  • [ 1204-21-3 ]
  • [ 1201-38-3 ]
  • [ 6202-39-7 ]
  • [ 89654-17-1 ]
Reference: [1] Chemistry Letters, 1984, p. 33 - 36
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