Home Cart 0 Sign in  

[ CAS No. 143259-56-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 143259-56-7
Chemical Structure| 143259-56-7
Structure of 143259-56-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 143259-56-7 ]

Related Doc. of [ 143259-56-7 ]

Alternatived Products of [ 143259-56-7 ]

Product Details of [ 143259-56-7 ]

CAS No. :143259-56-7 MDL No. :MFCD05864772
Formula : C13H14BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DMNYMGSBBRRGOW-UHFFFAOYSA-N
M.W : 296.16 Pubchem ID :20097636
Synonyms :

Calculated chemistry of [ 143259-56-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.31
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.84
TPSA : 31.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.23
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 4.19
Log Po/w (MLOGP) : 3.29
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 3.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.36
Solubility : 0.0128 mg/ml ; 0.0000432 mol/l
Class : Moderately soluble
Log S (Ali) : -4.32
Solubility : 0.0143 mg/ml ; 0.0000483 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.0187 mg/ml ; 0.0000631 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 143259-56-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 143259-56-7 ]

* 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.

  • Downstream synthetic route of [ 143259-56-7 ]

[ 143259-56-7 ] Synthesis Path-Downstream   1~1

  • 1
  • 3-bromoindole-1-carboxylic acid tert-butyl ester [ No CAS ]
  • [ 1012085-50-5 ]
  • di-tert-butyl 3,3'-(pyridine-3,5-diyl)bis(1H-indole-1-carboxylate) [ No CAS ]
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 143259-56-7 ]

Bromides

Chemical Structure| 348640-11-9

[ 348640-11-9 ]

1-Boc-3-Bromo-5-methoxyindole

Similarity: 0.91

Chemical Structure| 676448-17-2

[ 676448-17-2 ]

1-Boc-4-Bromoindole

Similarity: 0.87

Chemical Structure| 775305-12-9

[ 775305-12-9 ]

1-Boc-3-Bromo-2-methylindole

Similarity: 0.86

Chemical Structure| 914349-37-4

[ 914349-37-4 ]

1-Boc-3-Bromo-7-nitroindole

Similarity: 0.86

Chemical Structure| 885272-46-8

[ 885272-46-8 ]

tert-Butyl 4-bromoindoline-1-carboxylate

Similarity: 0.83

Amides

Chemical Structure| 348640-11-9

[ 348640-11-9 ]

1-Boc-3-Bromo-5-methoxyindole

Similarity: 0.91

Chemical Structure| 676448-17-2

[ 676448-17-2 ]

1-Boc-4-Bromoindole

Similarity: 0.87

Chemical Structure| 775305-12-9

[ 775305-12-9 ]

1-Boc-3-Bromo-2-methylindole

Similarity: 0.86

Chemical Structure| 914349-37-4

[ 914349-37-4 ]

1-Boc-3-Bromo-7-nitroindole

Similarity: 0.86

Chemical Structure| 885272-46-8

[ 885272-46-8 ]

tert-Butyl 4-bromoindoline-1-carboxylate

Similarity: 0.83

Related Parent Nucleus of
[ 143259-56-7 ]

Indoles

Chemical Structure| 348640-11-9

[ 348640-11-9 ]

1-Boc-3-Bromo-5-methoxyindole

Similarity: 0.91

Chemical Structure| 676448-17-2

[ 676448-17-2 ]

1-Boc-4-Bromoindole

Similarity: 0.87

Chemical Structure| 775305-12-9

[ 775305-12-9 ]

1-Boc-3-Bromo-2-methylindole

Similarity: 0.86

Chemical Structure| 914349-37-4

[ 914349-37-4 ]

1-Boc-3-Bromo-7-nitroindole

Similarity: 0.86

Chemical Structure| 166104-20-7

[ 166104-20-7 ]

1-Boc-5-Aminoindole

Similarity: 0.81