Home Cart 0 Sign in  
X

[ CAS No. 702672-96-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 702672-96-6
Chemical Structure| 702672-96-6
Chemical Structure| 702672-96-6
Structure of 702672-96-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 702672-96-6 ]

Related Doc. of [ 702672-96-6 ]

Alternatived Products of [ 702672-96-6 ]

Product Details of [ 702672-96-6 ]

CAS No. :702672-96-6 MDL No. :MFCD13195739
Formula : C8H9BrO2S Boiling Point : -
Linear Structure Formula :- InChI Key :AIRSBUZFXFIKHJ-UHFFFAOYSA-N
M.W : 249.12 Pubchem ID :53216987
Synonyms :

Calculated chemistry of [ 702672-96-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.2
TPSA : 42.52 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.59
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.204 mg/ml ; 0.000818 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.445 mg/ml ; 0.00179 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.95
Solubility : 0.0277 mg/ml ; 0.000111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 702672-96-6 ]

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
[ 702672-96-6 ]

Aryls

Chemical Structure| 53606-06-7

[ 53606-06-7 ]

1-(Bromomethyl)-4-(methylsulfonyl)benzene

Similarity: 0.87

Chemical Structure| 82657-76-9

[ 82657-76-9 ]

1-(Bromomethyl)-3-(methylsulfonyl)benzene

Similarity: 0.85

Chemical Structure| 3466-32-8

[ 3466-32-8 ]

1-Bromo-4-(methylsulfonyl)benzene

Similarity: 0.85

Chemical Structure| 34896-80-5

[ 34896-80-5 ]

1-Bromo-3-(methylsulfonyl)benzene

Similarity: 0.83

Chemical Structure| 70399-02-9

[ 70399-02-9 ]

1-Bromo-4-(isopropylsulfonyl)benzene

Similarity: 0.82

Bromides

Chemical Structure| 53606-06-7

[ 53606-06-7 ]

1-(Bromomethyl)-4-(methylsulfonyl)benzene

Similarity: 0.87

Chemical Structure| 82657-76-9

[ 82657-76-9 ]

1-(Bromomethyl)-3-(methylsulfonyl)benzene

Similarity: 0.85

Chemical Structure| 3466-32-8

[ 3466-32-8 ]

1-Bromo-4-(methylsulfonyl)benzene

Similarity: 0.85

Chemical Structure| 34896-80-5

[ 34896-80-5 ]

1-Bromo-3-(methylsulfonyl)benzene

Similarity: 0.83

Chemical Structure| 70399-02-9

[ 70399-02-9 ]

1-Bromo-4-(isopropylsulfonyl)benzene

Similarity: 0.82

Sulfones

Chemical Structure| 53606-06-7

[ 53606-06-7 ]

1-(Bromomethyl)-4-(methylsulfonyl)benzene

Similarity: 0.87

Chemical Structure| 82657-76-9

[ 82657-76-9 ]

1-(Bromomethyl)-3-(methylsulfonyl)benzene

Similarity: 0.85

Chemical Structure| 3466-32-8

[ 3466-32-8 ]

1-Bromo-4-(methylsulfonyl)benzene

Similarity: 0.85

Chemical Structure| 34896-80-5

[ 34896-80-5 ]

1-Bromo-3-(methylsulfonyl)benzene

Similarity: 0.83

Chemical Structure| 70399-02-9

[ 70399-02-9 ]

1-Bromo-4-(isopropylsulfonyl)benzene

Similarity: 0.82