Home Cart 0 Sign in  
X

[ CAS No. 66131-14-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 66131-14-4
Chemical Structure| 66131-14-4
Chemical Structure| 66131-14-4
Structure of 66131-14-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 66131-14-4 ]

Related Doc. of [ 66131-14-4 ]

Alternatived Products of [ 66131-14-4 ]

Product Details of [ 66131-14-4 ]

CAS No. :66131-14-4 MDL No. :MFCD00059808
Formula : C6H6Br2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HPBNIRVIOCWRDC-UHFFFAOYSA-N
M.W : 301.92 Pubchem ID :11748639
Synonyms :

Calculated chemistry of [ 66131-14-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.23
TPSA : 52.6 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.241 mg/ml ; 0.000798 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.348 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.614 mg/ml ; 0.00203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.64

Safety of [ 66131-14-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 66131-14-4 ]

* 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 [ 66131-14-4 ]
  • Downstream synthetic route of [ 66131-14-4 ]

[ 66131-14-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2033-24-1 ]
  • [ 66131-14-4 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2004, vol. 59, # 2, p. 129 - 133
[2] Synthetic Communications, 1996, vol. 26, # 22, p. 4195 - 4209
[3] Journal of the American Chemical Society, 1958, vol. 80, p. 1942
  • 2
  • [ 66145-20-8 ]
  • [ 66131-14-4 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 1942
Same Skeleton Products
Historical Records