Home Cart 0 Sign in  

[ CAS No. 345226-19-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 345226-19-9
Chemical Structure| 345226-19-9
Structure of 345226-19-9 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 345226-19-9 ]

Related Doc. of [ 345226-19-9 ]

Alternatived Products of [ 345226-19-9 ]
Product Citations

Product Details of [ 345226-19-9 ]

CAS No. :345226-19-9 MDL No. :MFCD08458089
Formula : C7H3ClF3IO Boiling Point : No data available
Linear Structure Formula :- InChI Key :NFAJTTNPYSKSCV-UHFFFAOYSA-N
M.W : 322.45 Pubchem ID :26985436
Synonyms :

Calculated chemistry of [ 345226-19-9 ]      Expand+

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 : 0.0
Molar Refractivity : 50.85
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 4.38
Log Po/w (WLOGP) : 5.1
Log Po/w (MLOGP) : 3.73
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 3.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.81
Solubility : 0.00502 mg/ml ; 0.0000156 mol/l
Class : Moderately soluble
Log S (Ali) : -4.29
Solubility : 0.0165 mg/ml ; 0.0000513 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.57
Solubility : 0.00872 mg/ml ; 0.000027 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 345226-19-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 345226-19-9 ]

Fluorinated Building Blocks

Chemical Structure| 772-49-6

[ 772-49-6 ]

1-Chloro-3-(trifluoromethoxy)benzene

Similarity: 0.78

Chemical Structure| 461-81-4

[ 461-81-4 ]

1-Chloro-4-(trifluoromethoxy)benzene

Similarity: 0.76

Chemical Structure| 103962-05-6

[ 103962-05-6 ]

1-Iodo-4-(trifluoromethoxy)benzene

Similarity: 0.75

Chemical Structure| 198206-33-6

[ 198206-33-6 ]

1-Iodo-3-(trifluoromethoxy)benzene

Similarity: 0.73

Chemical Structure| 1000339-94-5

[ 1000339-94-5 ]

3-Chloro-4-trifluoromethoxyphenol

Similarity: 0.73

Aryls

Chemical Structure| 772-49-6

[ 772-49-6 ]

1-Chloro-3-(trifluoromethoxy)benzene

Similarity: 0.78

Chemical Structure| 461-81-4

[ 461-81-4 ]

1-Chloro-4-(trifluoromethoxy)benzene

Similarity: 0.76

Chemical Structure| 855403-42-8

[ 855403-42-8 ]

3-Chloro-4-iodophenol

Similarity: 0.75

Chemical Structure| 103962-05-6

[ 103962-05-6 ]

1-Iodo-4-(trifluoromethoxy)benzene

Similarity: 0.75

Chemical Structure| 198206-33-6

[ 198206-33-6 ]

1-Iodo-3-(trifluoromethoxy)benzene

Similarity: 0.73

Chlorides

Chemical Structure| 772-49-6

[ 772-49-6 ]

1-Chloro-3-(trifluoromethoxy)benzene

Similarity: 0.78

Chemical Structure| 461-81-4

[ 461-81-4 ]

1-Chloro-4-(trifluoromethoxy)benzene

Similarity: 0.76

Chemical Structure| 855403-42-8

[ 855403-42-8 ]

3-Chloro-4-iodophenol

Similarity: 0.75

Chemical Structure| 1000339-94-5

[ 1000339-94-5 ]

3-Chloro-4-trifluoromethoxyphenol

Similarity: 0.73

Chemical Structure| 755027-21-5

[ 755027-21-5 ]

4-Chloro-1-iodo-2-methoxybenzene

Similarity: 0.73

Ethers

Chemical Structure| 772-49-6

[ 772-49-6 ]

1-Chloro-3-(trifluoromethoxy)benzene

Similarity: 0.78

Chemical Structure| 461-81-4

[ 461-81-4 ]

1-Chloro-4-(trifluoromethoxy)benzene

Similarity: 0.76

Chemical Structure| 103962-05-6

[ 103962-05-6 ]

1-Iodo-4-(trifluoromethoxy)benzene

Similarity: 0.75

Chemical Structure| 198206-33-6

[ 198206-33-6 ]

1-Iodo-3-(trifluoromethoxy)benzene

Similarity: 0.73

Chemical Structure| 1000339-94-5

[ 1000339-94-5 ]

3-Chloro-4-trifluoromethoxyphenol

Similarity: 0.73

Trifluoromethyls

Chemical Structure| 772-49-6

[ 772-49-6 ]

1-Chloro-3-(trifluoromethoxy)benzene

Similarity: 0.78

Chemical Structure| 461-81-4

[ 461-81-4 ]

1-Chloro-4-(trifluoromethoxy)benzene

Similarity: 0.76

Chemical Structure| 103962-05-6

[ 103962-05-6 ]

1-Iodo-4-(trifluoromethoxy)benzene

Similarity: 0.75

Chemical Structure| 198206-33-6

[ 198206-33-6 ]

1-Iodo-3-(trifluoromethoxy)benzene

Similarity: 0.73

Chemical Structure| 1000339-94-5

[ 1000339-94-5 ]

3-Chloro-4-trifluoromethoxyphenol

Similarity: 0.73

; ;