Home Cart 0 Sign in  

[ CAS No. 957065-86-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 957065-86-0
Chemical Structure| 957065-86-0
Structure of 957065-86-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 957065-86-0 ]

Related Doc. of [ 957065-86-0 ]

Alternatived Products of [ 957065-86-0 ]

Product Details of [ 957065-86-0 ]

CAS No. :957065-86-0 MDL No. :MFCD09878345
Formula : C6H5BF2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YTKYZCCDBZCCOK-UHFFFAOYSA-N
M.W : 173.91 Pubchem ID :44558121
Synonyms :

Calculated chemistry of [ 957065-86-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 38.21
TPSA : 60.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : -0.32
Consensus Log Po/w : 0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 3.94 mg/ml ; 0.0227 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 5.24 mg/ml ; 0.0301 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.27
Solubility : 9.38 mg/ml ; 0.054 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 957065-86-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 957065-86-0 ]

Fluorinated Building Blocks

Chemical Structure| 957065-87-1

[ 957065-87-1 ]

(2,6-Difluoro-4-hydroxyphenyl)boronic acid

Similarity: 0.91

Chemical Structure| 1150114-52-5

[ 1150114-52-5 ]

(2-Fluoro-5-hydroxyphenyl)boronic acid

Similarity: 0.89

Chemical Structure| 352303-67-4

[ 352303-67-4 ]

(2-Fluoro-3-methoxyphenyl)boronic acid

Similarity: 0.87

Chemical Structure| 1261169-72-5

[ 1261169-72-5 ]

(2,3-Difluoro-4-hydroxyphenyl)boronic acid

Similarity: 0.86

Chemical Structure| 1376989-43-3

[ 1376989-43-3 ]

(2-Fluoro-4-hydroxyphenyl)boronic acid

Similarity: 0.86

Organoboron

Chemical Structure| 957065-87-1

[ 957065-87-1 ]

(2,6-Difluoro-4-hydroxyphenyl)boronic acid

Similarity: 0.91

Chemical Structure| 1150114-52-5

[ 1150114-52-5 ]

(2-Fluoro-5-hydroxyphenyl)boronic acid

Similarity: 0.89

Chemical Structure| 352303-67-4

[ 352303-67-4 ]

(2-Fluoro-3-methoxyphenyl)boronic acid

Similarity: 0.87

Chemical Structure| 1261169-72-5

[ 1261169-72-5 ]

(2,3-Difluoro-4-hydroxyphenyl)boronic acid

Similarity: 0.86

Chemical Structure| 1376989-43-3

[ 1376989-43-3 ]

(2-Fluoro-4-hydroxyphenyl)boronic acid

Similarity: 0.86

Aryls

Chemical Structure| 957065-87-1

[ 957065-87-1 ]

(2,6-Difluoro-4-hydroxyphenyl)boronic acid

Similarity: 0.91

Chemical Structure| 1150114-52-5

[ 1150114-52-5 ]

(2-Fluoro-5-hydroxyphenyl)boronic acid

Similarity: 0.89

Chemical Structure| 352303-67-4

[ 352303-67-4 ]

(2-Fluoro-3-methoxyphenyl)boronic acid

Similarity: 0.87

Chemical Structure| 1261169-72-5

[ 1261169-72-5 ]

(2,3-Difluoro-4-hydroxyphenyl)boronic acid

Similarity: 0.86

Chemical Structure| 1376989-43-3

[ 1376989-43-3 ]

(2-Fluoro-4-hydroxyphenyl)boronic acid

Similarity: 0.86