Home Cart 0 Sign in  
X

[ CAS No. 1646-53-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1646-53-3
Chemical Structure| 1646-53-3
Chemical Structure| 1646-53-3
Structure of 1646-53-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1646-53-3 ]

Related Doc. of [ 1646-53-3 ]

Alternatived Products of [ 1646-53-3 ]

Product Details of [ 1646-53-3 ]

CAS No. :1646-53-3 MDL No. :MFCD00000070
Formula : C10H13Br Boiling Point : -
Linear Structure Formula :- InChI Key :WJKBPTLQJXKEHC-UHFFFAOYSA-N
M.W : 213.11 Pubchem ID :74240
Synonyms :

Calculated chemistry of [ 1646-53-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.01
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.77
Log Po/w (XLOGP3) : 4.07
Log Po/w (WLOGP) : 3.68
Log Po/w (MLOGP) : 4.26
Log Po/w (SILICOS-IT) : 4.38
Consensus Log Po/w : 3.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.13
Solubility : 0.0158 mg/ml ; 0.0000743 mol/l
Class : Moderately soluble
Log S (Ali) : -3.77
Solubility : 0.0358 mg/ml ; 0.000168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.8
Solubility : 0.00334 mg/ml ; 0.0000157 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.44

Safety of [ 1646-53-3 ]

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:

Application In Synthesis of [ 1646-53-3 ]

* 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 [ 1646-53-3 ]
  • Downstream synthetic route of [ 1646-53-3 ]

[ 1646-53-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1646-53-3 ]
  • [ 5153-40-2 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 18, p. 7406 - 7414
  • 2
  • [ 95-93-2 ]
  • [ 1646-54-4 ]
  • [ 1646-53-3 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 9, p. 2108 - 2111
[2] Tetrahedron, 2009, vol. 65, # 22, p. 4429 - 4439
  • 3
  • [ 1646-53-3 ]
  • [ 1646-54-4 ]
Reference: [1] Journal of the American Chemical Society, 1933, vol. 55, p. 1676,1681
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1646-53-3 ]

Aryls

Chemical Structure| 5153-40-2

[ 5153-40-2 ]

1-Bromo-2,3,4,5,6-pentamethylbenzene

Similarity: 1.00

Chemical Structure| 576-23-8

[ 576-23-8 ]

3-Bromo-1,2-dimethylbenzene

Similarity: 1.00

Chemical Structure| 75024-22-5

[ 75024-22-5 ]

1,4-Dibromo-2,3-dimethylbenzene

Similarity: 1.00

Chemical Structure| 31053-99-3

[ 31053-99-3 ]

1-Bromo-2,3,5-trimethylbenzene

Similarity: 1.00

Chemical Structure| 5469-19-2

[ 5469-19-2 ]

1-Bromo-2,4,5-trimethylbenzene

Similarity: 1.00

Bromides

Chemical Structure| 5153-40-2

[ 5153-40-2 ]

1-Bromo-2,3,4,5,6-pentamethylbenzene

Similarity: 1.00

Chemical Structure| 576-23-8

[ 576-23-8 ]

3-Bromo-1,2-dimethylbenzene

Similarity: 1.00

Chemical Structure| 75024-22-5

[ 75024-22-5 ]

1,4-Dibromo-2,3-dimethylbenzene

Similarity: 1.00

Chemical Structure| 31053-99-3

[ 31053-99-3 ]

1-Bromo-2,3,5-trimethylbenzene

Similarity: 1.00

Chemical Structure| 5469-19-2

[ 5469-19-2 ]

1-Bromo-2,4,5-trimethylbenzene

Similarity: 1.00