Home Cart 0 Sign in  
X

[ CAS No. 116369-25-6 ] {[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 116369-25-6
Chemical Structure| 116369-25-6
Chemical Structure| 116369-25-6
Structure of 116369-25-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 116369-25-6 ]

Related Doc. of [ 116369-25-6 ]

Alternatived Products of [ 116369-25-6 ]

Product Details of [ 116369-25-6 ]

CAS No. :116369-25-6 MDL No. :MFCD11506046
Formula : C7H5BrF3NO Boiling Point : -
Linear Structure Formula :- InChI Key :LFTJNGSZCSGBFU-UHFFFAOYSA-N
M.W : 256.02 Pubchem ID :14129198
Synonyms :

Calculated chemistry of [ 116369-25-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.23
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 4.2
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0649 mg/ml ; 0.000253 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0775 mg/ml ; 0.000303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.077 mg/ml ; 0.000301 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.73

Safety of [ 116369-25-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P301+P310 UN#:2810
Hazard Statements:H301-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 116369-25-6 ]

* 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 [ 116369-25-6 ]
  • Downstream synthetic route of [ 116369-25-6 ]

[ 116369-25-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1535-73-5 ]
  • [ 116369-25-6 ]
  • [ 887267-47-2 ]
Reference: [1] Patent: WO2011/3684, 2011, A1, . Location in patent: Page/Page column 25
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 116369-25-6 ]

Fluorinated Building Blocks

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 87967-37-1

[ 87967-37-1 ]

4-Bromo-3-(difluoromethoxy)aniline

Similarity: 0.98

Chemical Structure| 1805474-26-3

[ 1805474-26-3 ]

2-Bromo-3-(trifluoromethoxy)aniline

Similarity: 0.96

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 87967-37-1

[ 87967-37-1 ]

4-Bromo-3-(difluoromethoxy)aniline

Similarity: 0.98

Aryls

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 87967-37-1

[ 87967-37-1 ]

4-Bromo-3-(difluoromethoxy)aniline

Similarity: 0.98

Chemical Structure| 1805474-26-3

[ 1805474-26-3 ]

2-Bromo-3-(trifluoromethoxy)aniline

Similarity: 0.96

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 87967-37-1

[ 87967-37-1 ]

4-Bromo-3-(difluoromethoxy)aniline

Similarity: 0.98

Bromides

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 87967-37-1

[ 87967-37-1 ]

4-Bromo-3-(difluoromethoxy)aniline

Similarity: 0.98

Chemical Structure| 1805474-26-3

[ 1805474-26-3 ]

2-Bromo-3-(trifluoromethoxy)aniline

Similarity: 0.96

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 87967-37-1

[ 87967-37-1 ]

4-Bromo-3-(difluoromethoxy)aniline

Similarity: 0.98

Ethers

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 87967-37-1

[ 87967-37-1 ]

4-Bromo-3-(difluoromethoxy)aniline

Similarity: 0.98

Chemical Structure| 1805474-26-3

[ 1805474-26-3 ]

2-Bromo-3-(trifluoromethoxy)aniline

Similarity: 0.96

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 87967-37-1

[ 87967-37-1 ]

4-Bromo-3-(difluoromethoxy)aniline

Similarity: 0.98

Amines

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 87967-37-1

[ 87967-37-1 ]

4-Bromo-3-(difluoromethoxy)aniline

Similarity: 0.98

Chemical Structure| 1805474-26-3

[ 1805474-26-3 ]

2-Bromo-3-(trifluoromethoxy)aniline

Similarity: 0.96

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 87967-37-1

[ 87967-37-1 ]

4-Bromo-3-(difluoromethoxy)aniline

Similarity: 0.98

Trifluoromethyls

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 1805474-26-3

[ 1805474-26-3 ]

2-Bromo-3-(trifluoromethoxy)aniline

Similarity: 0.96

Chemical Structure| 156425-07-9

[ 156425-07-9 ]

4-Bromo-5-(trifluoromethoxy)-1,2-phenylenediamine

Similarity: 0.94

Chemical Structure| 1805150-42-8

[ 1805150-42-8 ]

5-Amino-2-bromo-3-(trifluoromethoxy)phenol

Similarity: 0.98

Chemical Structure| 1805474-26-3

[ 1805474-26-3 ]

2-Bromo-3-(trifluoromethoxy)aniline

Similarity: 0.96