Home Cart 0 Sign in  
X

[ CAS No. 113211-94-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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 113211-94-2
Chemical Structure| 113211-94-2
Chemical Structure| 113211-94-2
Structure of 113211-94-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 113211-94-2 ]

Related Doc. of [ 113211-94-2 ]

Alternatived Products of [ 113211-94-2 ]

Product Details of [ 113211-94-2 ]

CAS No. :113211-94-2 MDL No. :MFCD00042488
Formula : C7H5BrF2 Boiling Point : -
Linear Structure Formula :- InChI Key :FTBSGSZZESQDBM-UHFFFAOYSA-N
M.W : 207.02 Pubchem ID :517984
Synonyms :

Calculated chemistry of [ 113211-94-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.19
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 3.95
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 3.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.134 mg/ml ; 0.000646 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.963 mg/ml ; 0.00465 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0125 mg/ml ; 0.0000604 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 113211-94-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 113211-94-2 ]

* 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 [ 113211-94-2 ]
  • Downstream synthetic route of [ 113211-94-2 ]

[ 113211-94-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 79-46-9 ]
  • [ 113211-94-2 ]
  • [ 2646-91-5 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 27, p. 4535 - 4538
  • 2
  • [ 75853-18-8 ]
  • [ 113211-94-2 ]
YieldReaction ConditionsOperation in experiment
20 g With phosphorus tribromide In diethyl ether at -10℃; for 1.25 h; Step 2 (MW-S2):Phosphorous tribromide (6.7 ml, 69.44 mmol) was added drop wise over 15 mm to a solution of MW-Si (20 g, 138.88 mmol) in diethylether (250 mL) at -10°C. The reaction mixture wasstirred for 1 h. The reaction was quenched with saturated sodium hydrogen carbonate solution. The organic layer was separated and the aqueous layer was extracted with diethylether. The combined organic layer was washed successively with water, brine; dried over anhydrous sodium sulfate and concentrated in vacuum to afford 20 g of MW-52 as a light brown liquid, further used without any purification.
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 5, p. 1005 - 1009
[2] Patent: WO2014/140279, 2014, A1, . Location in patent: Page/Page column 88; 170
  • 3
  • [ 4519-39-5 ]
  • [ 113211-94-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 5, p. 1005 - 1009
  • 4
  • [ 2646-91-5 ]
  • [ 113211-94-2 ]
Reference: [1] Patent: WO2014/140279, 2014, A1,
  • 5
  • [ 113211-94-2 ]
  • [ 266360-42-3 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 6, p. 923 - 927
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 113211-94-2 ]

Fluorinated Building Blocks

Chemical Structure| 446-48-0

[ 446-48-0 ]

1-(Bromomethyl)-2-fluorobenzene

Similarity: 0.92

Chemical Structure| 23915-07-3

[ 23915-07-3 ]

1-(Bromomethyl)-2,4-difluorobenzene

Similarity: 0.90

Chemical Structure| 456-41-7

[ 456-41-7 ]

1-(Bromomethyl)-3-fluorobenzene

Similarity: 0.85

Chemical Structure| 220141-72-0

[ 220141-72-0 ]

5-(Bromomethyl)-1,2,3-trifluorobenzene

Similarity: 0.83

Chemical Structure| 141776-91-2

[ 141776-91-2 ]

3,5-Difluorobenzyl bromide

Similarity: 0.83

Benzyl bromides

Chemical Structure| 446-48-0

[ 446-48-0 ]

1-(Bromomethyl)-2-fluorobenzene

Similarity: 0.92

Chemical Structure| 23915-07-3

[ 23915-07-3 ]

1-(Bromomethyl)-2,4-difluorobenzene

Similarity: 0.90

Chemical Structure| 456-41-7

[ 456-41-7 ]

1-(Bromomethyl)-3-fluorobenzene

Similarity: 0.85

Chemical Structure| 220141-72-0

[ 220141-72-0 ]

5-(Bromomethyl)-1,2,3-trifluorobenzene

Similarity: 0.83

Chemical Structure| 141776-91-2

[ 141776-91-2 ]

3,5-Difluorobenzyl bromide

Similarity: 0.83