Home Cart 0 Sign in  

[ CAS No. 819849-20-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 819849-20-2
Chemical Structure| 819849-20-2
Structure of 819849-20-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 819849-20-2 ]

Related Doc. of [ 819849-20-2 ]

Alternatived Products of [ 819849-20-2 ]

Product Details of [ 819849-20-2 ]

CAS No. :819849-20-2 MDL No. :MFCD03092929
Formula : C6H5BFNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SYAFEPQKPQIRAL-UHFFFAOYSA-N
M.W : 184.92 Pubchem ID :2763280
Synonyms :

Calculated chemistry of [ 819849-20-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.05
TPSA : 86.28 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 : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : -0.17
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : -2.38
Consensus Log Po/w : -0.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 3.91 mg/ml ; 0.0211 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 1.3 mg/ml ; 0.00705 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.95
Solubility : 20.8 mg/ml ; 0.112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 819849-20-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 819849-20-2 ]

Fluorinated Building Blocks

Chemical Structure| 1150114-28-5

[ 1150114-28-5 ]

(2,6-Difluoro-3-nitrophenyl)boronic acid

Similarity: 0.89

Chemical Structure| 352530-22-4

[ 352530-22-4 ]

4-Fluoro-3-nitrophenylboronic acid

Similarity: 0.89

Chemical Structure| 873566-75-7

[ 873566-75-7 ]

3-Amino-4-fluorophenylboronic acid

Similarity: 0.75

Chemical Structure| 1288978-82-4

[ 1288978-82-4 ]

2-(4-Fluoro-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.70

Chemical Structure| 1152441-29-6

[ 1152441-29-6 ]

4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.68

Organoboron

Chemical Structure| 1150114-28-5

[ 1150114-28-5 ]

(2,6-Difluoro-3-nitrophenyl)boronic acid

Similarity: 0.89

Chemical Structure| 352530-22-4

[ 352530-22-4 ]

4-Fluoro-3-nitrophenylboronic acid

Similarity: 0.89

Chemical Structure| 13331-27-6

[ 13331-27-6 ]

3-Nitrophenylboronic acid

Similarity: 0.79

Chemical Structure| 24067-17-2

[ 24067-17-2 ]

(4-Nitrophenyl)boronic acid

Similarity: 0.78

Chemical Structure| 873566-75-7

[ 873566-75-7 ]

3-Amino-4-fluorophenylboronic acid

Similarity: 0.75

Aryls

Chemical Structure| 1150114-28-5

[ 1150114-28-5 ]

(2,6-Difluoro-3-nitrophenyl)boronic acid

Similarity: 0.89

Chemical Structure| 352530-22-4

[ 352530-22-4 ]

4-Fluoro-3-nitrophenylboronic acid

Similarity: 0.89

Chemical Structure| 13331-27-6

[ 13331-27-6 ]

3-Nitrophenylboronic acid

Similarity: 0.79

Chemical Structure| 24067-17-2

[ 24067-17-2 ]

(4-Nitrophenyl)boronic acid

Similarity: 0.78

Chemical Structure| 873566-75-7

[ 873566-75-7 ]

3-Amino-4-fluorophenylboronic acid

Similarity: 0.75

Nitroes

Chemical Structure| 1150114-28-5

[ 1150114-28-5 ]

(2,6-Difluoro-3-nitrophenyl)boronic acid

Similarity: 0.89

Chemical Structure| 352530-22-4

[ 352530-22-4 ]

4-Fluoro-3-nitrophenylboronic acid

Similarity: 0.89

Chemical Structure| 13331-27-6

[ 13331-27-6 ]

3-Nitrophenylboronic acid

Similarity: 0.79

Chemical Structure| 24067-17-2

[ 24067-17-2 ]

(4-Nitrophenyl)boronic acid

Similarity: 0.78

Chemical Structure| 80500-27-2

[ 80500-27-2 ]

(4-Methyl-3-nitrophenyl)boronic acid

Similarity: 0.75