Home Cart 0 Sign in  

[ CAS No. 79832-89-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 79832-89-6
Chemical Structure| 79832-89-6
Structure of 79832-89-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 79832-89-6 ]

Related Doc. of [ 79832-89-6 ]

Alternatived Products of [ 79832-89-6 ]

Product Details of [ 79832-89-6 ]

CAS No. :79832-89-6 MDL No. :MFCD00577359
Formula : C17H25Br Boiling Point : -
Linear Structure Formula :- InChI Key :QUWHOIKFJBTGHZ-UHFFFAOYSA-N
M.W : 309.28 Pubchem ID :3827903
Synonyms :

Calculated chemistry of [ 79832-89-6 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.65
Num. rotatable bonds : 5
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 85.06
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.16
Log Po/w (XLOGP3) : 7.57
Log Po/w (WLOGP) : 6.3
Log Po/w (MLOGP) : 5.65
Log Po/w (SILICOS-IT) : 5.82
Consensus Log Po/w : 5.9

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.44
Solubility : 0.000111 mg/ml ; 0.00000036 mol/l
Class : Poorly soluble
Log S (Ali) : -7.41
Solubility : 0.0000121 mg/ml ; 0.0000000392 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.45
Solubility : 0.000111 mg/ml ; 0.000000358 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.86

Safety of [ 79832-89-6 ]

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

Application In Synthesis of [ 79832-89-6 ]

* 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 [ 79832-89-6 ]
  • Downstream synthetic route of [ 79832-89-6 ]

[ 79832-89-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 66227-31-4 ]
  • [ 7439-89-6 ]
  • [ 79832-89-6 ]
Reference: [1] Patent: US5474707, 1995, A,
  • 2
  • [ 106-37-6 ]
  • [ 79832-89-6 ]
Reference: [1] Russian Journal of Organic Chemistry, 1995, vol. 31, # 11, p. 1487 - 1491[2] Zhurnal Organicheskoi Khimii, 1995, vol. 31, # 11, p. 1657 - 1662
  • 3
  • [ 79832-89-6 ]
  • [ 143651-26-7 ]
Reference: [1] Journal of the American Chemical Society, 2007, vol. 129, # 27, p. 8519 - 8527
  • 4
  • [ 121-43-7 ]
  • [ 79832-89-6 ]
  • [ 143651-26-7 ]
Reference: [1] Macromolecules, 2014, vol. 47, # 9, p. 2784 - 2795
[2] Journal of the American Chemical Society, 2007, vol. 129, # 27, p. 8519 - 8527
  • 5
  • [ 79832-89-6 ]
  • [ 168267-41-2 ]
  • [ 134412-17-2 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 20, p. 4345 - 4350
Same Skeleton Products
Historical Records