Home Cart 0 Sign in  
X

[ CAS No. 70399-01-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 70399-01-8
Chemical Structure| 70399-01-8
Chemical Structure| 70399-01-8
Structure of 70399-01-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 70399-01-8 ]

Related Doc. of [ 70399-01-8 ]

Alternatived Products of [ 70399-01-8 ]

Product Details of [ 70399-01-8 ]

CAS No. :70399-01-8 MDL No. :MFCD00091605
Formula : C9H11BrO2S Boiling Point : -
Linear Structure Formula :- InChI Key :XPYUPOJVBBWILU-UHFFFAOYSA-N
M.W : 263.15 Pubchem ID :22953613
Synonyms :

Calculated chemistry of [ 70399-01-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.85
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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0917 mg/ml ; 0.000349 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.112 mg/ml ; 0.000426 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0263 mg/ml ; 0.0001 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.3

Safety of [ 70399-01-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 70399-01-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 70399-01-8 ]
  • Downstream synthetic route of [ 70399-01-8 ]

[ 70399-01-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 70398-87-7 ]
  • [ 70399-01-8 ]
Reference: [1] Journal of Organic Chemistry, 1979, vol. 44, # 15, p. 2642 - 2646
  • 2
  • [ 1073-06-9 ]
  • [ 70399-01-8 ]
Reference: [1] Journal of Organic Chemistry, 1979, vol. 44, # 15, p. 2642 - 2646
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 70399-01-8 ]

Aryls

Chemical Structure| 70399-02-9

[ 70399-02-9 ]

1-Bromo-4-(isopropylsulfonyl)benzene

Similarity: 0.98

Chemical Structure| 34896-80-5

[ 34896-80-5 ]

1-Bromo-3-(methylsulfonyl)benzene

Similarity: 0.93

Chemical Structure| 2050-48-8

[ 2050-48-8 ]

4,4'-Sulfonylbis(bromobenzene)

Similarity: 0.91

Chemical Structure| 3466-32-8

[ 3466-32-8 ]

1-Bromo-4-(methylsulfonyl)benzene

Similarity: 0.91

Chemical Structure| 702672-96-6

[ 702672-96-6 ]

2-Bromo-1-methyl-4-(methylsulfonyl)benzene

Similarity: 0.81

Bromides

Chemical Structure| 70399-02-9

[ 70399-02-9 ]

1-Bromo-4-(isopropylsulfonyl)benzene

Similarity: 0.98

Chemical Structure| 34896-80-5

[ 34896-80-5 ]

1-Bromo-3-(methylsulfonyl)benzene

Similarity: 0.93

Chemical Structure| 2050-48-8

[ 2050-48-8 ]

4,4'-Sulfonylbis(bromobenzene)

Similarity: 0.91

Chemical Structure| 3466-32-8

[ 3466-32-8 ]

1-Bromo-4-(methylsulfonyl)benzene

Similarity: 0.91

Chemical Structure| 702672-96-6

[ 702672-96-6 ]

2-Bromo-1-methyl-4-(methylsulfonyl)benzene

Similarity: 0.81

Sulfones

Chemical Structure| 70399-02-9

[ 70399-02-9 ]

1-Bromo-4-(isopropylsulfonyl)benzene

Similarity: 0.98

Chemical Structure| 34896-80-5

[ 34896-80-5 ]

1-Bromo-3-(methylsulfonyl)benzene

Similarity: 0.93

Chemical Structure| 2050-48-8

[ 2050-48-8 ]

4,4'-Sulfonylbis(bromobenzene)

Similarity: 0.91

Chemical Structure| 3466-32-8

[ 3466-32-8 ]

1-Bromo-4-(methylsulfonyl)benzene

Similarity: 0.91

Chemical Structure| 702672-96-6

[ 702672-96-6 ]

2-Bromo-1-methyl-4-(methylsulfonyl)benzene

Similarity: 0.81