Home Cart 0 Sign in  
X

[ CAS No. 344790-96-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 344790-96-1
Chemical Structure| 344790-96-1
Chemical Structure| 344790-96-1
Structure of 344790-96-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 344790-96-1 ]

Related Doc. of [ 344790-96-1 ]

Alternatived Products of [ 344790-96-1 ]

Product Details of [ 344790-96-1 ]

CAS No. :344790-96-1 MDL No. :MFCD16609918
Formula : C8H5BrFN Boiling Point : -
Linear Structure Formula :- InChI Key :OBGNVOLKFFCMAM-UHFFFAOYSA-N
M.W : 214.03 Pubchem ID :11521349
Synonyms :

Calculated chemistry of [ 344790-96-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.96
TPSA : 15.79 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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 2.73
Log Po/w (SILICOS-IT) : 3.62
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0587 mg/ml ; 0.000274 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.317 mg/ml ; 0.00148 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.42
Solubility : 0.00812 mg/ml ; 0.0000379 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 344790-96-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 344790-96-1 ]

* 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 [ 344790-96-1 ]
  • Downstream synthetic route of [ 344790-96-1 ]

[ 344790-96-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 908600-93-1 ]
  • [ 344790-96-1 ]
Reference: [1] European Journal of Organic Chemistry, 2006, # 13, p. 2956 - 2969
  • 2
  • [ 387-43-9 ]
  • [ 344790-96-1 ]
Reference: [1] European Journal of Organic Chemistry, 2006, # 13, p. 2956 - 2969
[2] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 6, p. 793 - 795
  • 3
  • [ 908600-85-1 ]
  • [ 344790-96-1 ]
Reference: [1] European Journal of Organic Chemistry, 2006, # 13, p. 2956 - 2969
  • 4
  • [ 446-09-3 ]
  • [ 344790-96-1 ]
Reference: [1] European Journal of Organic Chemistry, 2006, # 13, p. 2956 - 2969
  • 5
  • [ 460-00-4 ]
  • [ 344790-96-1 ]
Reference: [1] European Journal of Organic Chemistry, 2006, # 13, p. 2956 - 2969
  • 6
  • [ 292636-09-0 ]
  • [ 344790-96-1 ]
Reference: [1] European Journal of Organic Chemistry, 2006, # 13, p. 2956 - 2969
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 344790-96-1 ]

Fluorinated Building Blocks

Chemical Structure| 885520-59-2

[ 885520-59-2 ]

6-Bromo-4-fluoro-1H-indole

Similarity: 0.92

Chemical Structure| 292636-09-0

[ 292636-09-0 ]

7-Bromo-4-fluoro-1H-indole

Similarity: 0.89

Chemical Structure| 1227493-96-0

[ 1227493-96-0 ]

4-Bromo-5-fluoro-1H-indole

Similarity: 0.85

Chemical Structure| 1782463-27-7

[ 1782463-27-7 ]

5-Bromo-4-fluoroindoline

Similarity: 0.83

Chemical Structure| 883500-73-0

[ 883500-73-0 ]

5-Bromo-7-fluoro-1H-indole

Similarity: 0.82

Bromides

Chemical Structure| 885520-59-2

[ 885520-59-2 ]

6-Bromo-4-fluoro-1H-indole

Similarity: 0.92

Chemical Structure| 292636-09-0

[ 292636-09-0 ]

7-Bromo-4-fluoro-1H-indole

Similarity: 0.89

Chemical Structure| 1227493-96-0

[ 1227493-96-0 ]

4-Bromo-5-fluoro-1H-indole

Similarity: 0.85

Chemical Structure| 1782463-27-7

[ 1782463-27-7 ]

5-Bromo-4-fluoroindoline

Similarity: 0.83

Chemical Structure| 883500-73-0

[ 883500-73-0 ]

5-Bromo-7-fluoro-1H-indole

Similarity: 0.82

Related Parent Nucleus of
[ 344790-96-1 ]

Indoles

Chemical Structure| 885520-59-2

[ 885520-59-2 ]

6-Bromo-4-fluoro-1H-indole

Similarity: 0.92

Chemical Structure| 292636-09-0

[ 292636-09-0 ]

7-Bromo-4-fluoro-1H-indole

Similarity: 0.89

Chemical Structure| 1227493-96-0

[ 1227493-96-0 ]

4-Bromo-5-fluoro-1H-indole

Similarity: 0.85

Chemical Structure| 883500-73-0

[ 883500-73-0 ]

5-Bromo-7-fluoro-1H-indole

Similarity: 0.82

Chemical Structure| 259860-08-7

[ 259860-08-7 ]

6-Bromo-5-fluoro-1H-indole

Similarity: 0.82