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[ CAS No. 31106-82-8 ] {[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+
Chemical Structure| 31106-82-8
Chemical Structure| 31106-82-8
Structure of 31106-82-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31106-82-8 ]

CAS No. :31106-82-8 MDL No. :MFCD01863544
Formula : C6H7Br2N Boiling Point : -
Linear Structure Formula :- InChI Key :JQDNCGRNPYKRAO-UHFFFAOYSA-N
M.W : 252.93 Pubchem ID :2734720
Synonyms :

Calculated chemistry of [ 31106-82-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.11
TPSA : 12.89 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 1.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.103 mg/ml ; 0.000406 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 1.04 mg/ml ; 0.00412 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.134 mg/ml ; 0.00053 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.68

Safety of [ 31106-82-8 ]

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

Application In Synthesis of [ 31106-82-8 ]

* 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.

  • Upstream synthesis route of [ 31106-82-8 ]
  • Downstream synthetic route of [ 31106-82-8 ]

[ 31106-82-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3731-51-9 ]
  • [ 31106-82-8 ]
  • [ 16858-01-8 ]
Reference: [1] Patent: US2003/235843, 2003, A1, . Location in patent: Page 21
  • 2
  • [ 100-55-0 ]
  • [ 10035-10-6 ]
  • [ 31106-82-8 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 42, p. 14967 - 14981
  • 3
  • [ 1314119-19-1 ]
  • [ 31106-82-8 ]
  • [ 1314118-94-9 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 8, p. 632 - 637
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