Home Cart 0 Sign in  

[ CAS No. 957120-30-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 957120-30-8
Chemical Structure| 957120-30-8
Structure of 957120-30-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 957120-30-8 ]

Related Doc. of [ 957120-30-8 ]

Alternatived Products of [ 957120-30-8 ]

Product Details of [ 957120-30-8 ]

CAS No. :957120-30-8 MDL No. :MFCD09475911
Formula : C7H7BBrFO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YJEJISGIPNUDBB-UHFFFAOYSA-N
M.W : 248.84 Pubchem ID :44558172
Synonyms :

Calculated chemistry of [ 957120-30-8 ]

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 : 2.0
Molar Refractivity : 50.42
TPSA : 49.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 0.39
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.634 mg/ml ; 0.00255 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 1.42 mg/ml ; 0.00569 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.697 mg/ml ; 0.0028 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 957120-30-8 ]

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
[ 957120-30-8 ]

Fluorinated Building Blocks

Chemical Structure| 1315340-56-7

[ 1315340-56-7 ]

(4-Bromo-2-ethoxy-6-fluorophenyl)boronic acid

Similarity: 0.90

Chemical Structure| 1264175-59-8

[ 1264175-59-8 ]

(2-(Benzyloxy)-4-bromo-6-fluorophenyl)boronic acid

Similarity: 0.84

Chemical Structure| 957035-08-4

[ 957035-08-4 ]

(6-Bromo-3-fluoro-2-methoxyphenyl)boronic acid

Similarity: 0.80

Chemical Structure| 1310403-98-5

[ 1310403-98-5 ]

(6-Bromo-2-ethoxy-3-fluorophenyl)boronic acid

Similarity: 0.78

Chemical Structure| 957035-32-4

[ 957035-32-4 ]

(4-Bromo-2-fluoro-6-methoxyphenyl)boronic acid

Similarity: 0.75

Organoboron

Chemical Structure| 1315340-56-7

[ 1315340-56-7 ]

(4-Bromo-2-ethoxy-6-fluorophenyl)boronic acid

Similarity: 0.90

Chemical Structure| 1264175-59-8

[ 1264175-59-8 ]

(2-(Benzyloxy)-4-bromo-6-fluorophenyl)boronic acid

Similarity: 0.84

Chemical Structure| 352525-80-5

[ 352525-80-5 ]

(3-Bromo-2-methoxyphenyl)boronic acid

Similarity: 0.82

Chemical Structure| 957035-08-4

[ 957035-08-4 ]

(6-Bromo-3-fluoro-2-methoxyphenyl)boronic acid

Similarity: 0.80

Chemical Structure| 1310403-98-5

[ 1310403-98-5 ]

(6-Bromo-2-ethoxy-3-fluorophenyl)boronic acid

Similarity: 0.78

Aryls

Chemical Structure| 1315340-56-7

[ 1315340-56-7 ]

(4-Bromo-2-ethoxy-6-fluorophenyl)boronic acid

Similarity: 0.90

Chemical Structure| 1264175-59-8

[ 1264175-59-8 ]

(2-(Benzyloxy)-4-bromo-6-fluorophenyl)boronic acid

Similarity: 0.84

Chemical Structure| 352525-80-5

[ 352525-80-5 ]

(3-Bromo-2-methoxyphenyl)boronic acid

Similarity: 0.82

Chemical Structure| 957035-08-4

[ 957035-08-4 ]

(6-Bromo-3-fluoro-2-methoxyphenyl)boronic acid

Similarity: 0.80

Chemical Structure| 1310403-98-5

[ 1310403-98-5 ]

(6-Bromo-2-ethoxy-3-fluorophenyl)boronic acid

Similarity: 0.78

Bromides

Chemical Structure| 1315340-56-7

[ 1315340-56-7 ]

(4-Bromo-2-ethoxy-6-fluorophenyl)boronic acid

Similarity: 0.90

Chemical Structure| 1264175-59-8

[ 1264175-59-8 ]

(2-(Benzyloxy)-4-bromo-6-fluorophenyl)boronic acid

Similarity: 0.84

Chemical Structure| 352525-80-5

[ 352525-80-5 ]

(3-Bromo-2-methoxyphenyl)boronic acid

Similarity: 0.82

Chemical Structure| 957035-08-4

[ 957035-08-4 ]

(6-Bromo-3-fluoro-2-methoxyphenyl)boronic acid

Similarity: 0.80

Chemical Structure| 1310403-98-5

[ 1310403-98-5 ]

(6-Bromo-2-ethoxy-3-fluorophenyl)boronic acid

Similarity: 0.78

Ethers

Chemical Structure| 1315340-56-7

[ 1315340-56-7 ]

(4-Bromo-2-ethoxy-6-fluorophenyl)boronic acid

Similarity: 0.90

Chemical Structure| 1264175-59-8

[ 1264175-59-8 ]

(2-(Benzyloxy)-4-bromo-6-fluorophenyl)boronic acid

Similarity: 0.84

Chemical Structure| 352525-80-5

[ 352525-80-5 ]

(3-Bromo-2-methoxyphenyl)boronic acid

Similarity: 0.82

Chemical Structure| 957035-08-4

[ 957035-08-4 ]

(6-Bromo-3-fluoro-2-methoxyphenyl)boronic acid

Similarity: 0.80

Chemical Structure| 1310403-98-5

[ 1310403-98-5 ]

(6-Bromo-2-ethoxy-3-fluorophenyl)boronic acid

Similarity: 0.78