Home Cart 0 Sign in  
X

[ CAS No. 116369-23-4 ] {[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 116369-23-4
Chemical Structure| 116369-23-4
Chemical Structure| 116369-23-4
Structure of 116369-23-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 116369-23-4 ]

Related Doc. of [ 116369-23-4 ]

Alternatived Products of [ 116369-23-4 ]

Product Details of [ 116369-23-4 ]

CAS No. :116369-23-4 MDL No. :MFCD09832254
Formula : C7H5F4NO Boiling Point : -
Linear Structure Formula :- InChI Key :HQUWXEXDIIWBBY-UHFFFAOYSA-N
M.W : 195.11 Pubchem ID :14439308
Synonyms :

Calculated chemistry of [ 116369-23-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.49
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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 4.0
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.24 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.191 mg/ml ; 0.000977 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.22 mg/ml ; 0.00113 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 116369-23-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:2810
Hazard Statements:H302-H311-H315-H319-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 116369-23-4 ]

* 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 [ 116369-23-4 ]
  • Downstream synthetic route of [ 116369-23-4 ]

[ 116369-23-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 352-67-0 ]
  • [ 116369-23-4 ]
  • [ 123572-63-4 ]
Reference: [1] Patent: WO2011/22449, 2011, A1, . Location in patent: Page/Page column 46-47
  • 2
  • [ 123572-62-3 ]
  • [ 124170-06-5 ]
  • [ 116369-23-4 ]
  • [ 123572-63-4 ]
Reference: [1] Patent: WO2004/46120, 2004, A2, . Location in patent: Page 191
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 116369-23-4 ]

Fluorinated Building Blocks

Chemical Structure| 1806576-15-7

[ 1806576-15-7 ]

1-Fluoro-2,6-diamino-4-(trifluoromethoxy)benzene

Similarity: 0.98

Chemical Structure| 123572-58-7

[ 123572-58-7 ]

2-Fluoro-4-(trifluoromethoxy)aniline

Similarity: 0.95

Chemical Structure| 1159512-64-7

[ 1159512-64-7 ]

2-Fluoro-3-(trifluoromethoxy)aniline

Similarity: 0.91

Chemical Structure| 1003865-65-3

[ 1003865-65-3 ]

4-(Difluoromethoxy)-2-fluoroaniline

Similarity: 0.90

Aryls

Chemical Structure| 1806576-15-7

[ 1806576-15-7 ]

1-Fluoro-2,6-diamino-4-(trifluoromethoxy)benzene

Similarity: 0.98

Chemical Structure| 123572-58-7

[ 123572-58-7 ]

2-Fluoro-4-(trifluoromethoxy)aniline

Similarity: 0.95

Chemical Structure| 1159512-64-7

[ 1159512-64-7 ]

2-Fluoro-3-(trifluoromethoxy)aniline

Similarity: 0.91

Chemical Structure| 1003865-65-3

[ 1003865-65-3 ]

4-(Difluoromethoxy)-2-fluoroaniline

Similarity: 0.90

Ethers

Chemical Structure| 1806576-15-7

[ 1806576-15-7 ]

1-Fluoro-2,6-diamino-4-(trifluoromethoxy)benzene

Similarity: 0.98

Chemical Structure| 123572-58-7

[ 123572-58-7 ]

2-Fluoro-4-(trifluoromethoxy)aniline

Similarity: 0.95

Chemical Structure| 1159512-64-7

[ 1159512-64-7 ]

2-Fluoro-3-(trifluoromethoxy)aniline

Similarity: 0.91

Chemical Structure| 1003865-65-3

[ 1003865-65-3 ]

4-(Difluoromethoxy)-2-fluoroaniline

Similarity: 0.90

Amines

Chemical Structure| 1806576-15-7

[ 1806576-15-7 ]

1-Fluoro-2,6-diamino-4-(trifluoromethoxy)benzene

Similarity: 0.98

Chemical Structure| 123572-58-7

[ 123572-58-7 ]

2-Fluoro-4-(trifluoromethoxy)aniline

Similarity: 0.95

Chemical Structure| 1159512-64-7

[ 1159512-64-7 ]

2-Fluoro-3-(trifluoromethoxy)aniline

Similarity: 0.91

Chemical Structure| 1003865-65-3

[ 1003865-65-3 ]

4-(Difluoromethoxy)-2-fluoroaniline

Similarity: 0.90

Trifluoromethyls

Chemical Structure| 1806576-15-7

[ 1806576-15-7 ]

1-Fluoro-2,6-diamino-4-(trifluoromethoxy)benzene

Similarity: 0.98

Chemical Structure| 123572-58-7

[ 123572-58-7 ]

2-Fluoro-4-(trifluoromethoxy)aniline

Similarity: 0.95

Chemical Structure| 1159512-64-7

[ 1159512-64-7 ]

2-Fluoro-3-(trifluoromethoxy)aniline

Similarity: 0.91

Chemical Structure| 1803856-40-7

[ 1803856-40-7 ]

1-Fluoro-2,4-diamino-6-(trifluoromethoxy)benzene

Similarity: 0.89