Home Cart 0 Sign in  
X

[ CAS No. 1026201-45-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1026201-45-5
Chemical Structure| 1026201-45-5
Chemical Structure| 1026201-45-5
Structure of 1026201-45-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1026201-45-5 ]

Related Doc. of [ 1026201-45-5 ]

Alternatived Products of [ 1026201-45-5 ]

Product Details of [ 1026201-45-5 ]

CAS No. :1026201-45-5 MDL No. :MFCD12195903
Formula : C8H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OREYKECANVXONJ-UHFFFAOYSA-N
M.W : 241.04 Pubchem ID :46942157
Synonyms :

Calculated chemistry of [ 1026201-45-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.85
TPSA : 54.6 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.14 mg/ml ; 0.000581 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.194 mg/ml ; 0.000804 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 1.16 mg/ml ; 0.00481 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 1026201-45-5 ]

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 [ 1026201-45-5 ]

* 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 [ 1026201-45-5 ]
  • Downstream synthetic route of [ 1026201-45-5 ]

[ 1026201-45-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1038393-19-9 ]
  • [ 1026201-45-5 ]
YieldReaction ConditionsOperation in experiment
88%
Stage #1: With water; lithium hydroxide In 1,4-dioxane at 20℃; for 20 h;
Stage #2: With hydrogenchloride In water
Intermediate 37 (2.02 g, 7.4 mmol) was dissolved in a mixture of dioxane/ H2O (16 ml/4 ml) and the mixture was cooled on an ice-bath. LiOH (355 mg, 14.8 mmol) was added and the resulting mixture was stirred for 20 h at r.t. The volatiles were evaporated under reduced pressure. The mixture was cooled using an ice-bath, and was acidified with an aq. IN HCl solution until pH 4. The precipitate was filtered off, washed with cold water (10 ml), and dried in vacuo. Yield 1.5 g of intermediate 39 (88 percent).
Reference: [1] Patent: WO2010/70008, 2010, A1, . Location in patent: Page/Page column 58
[2] Patent: WO2008/57209, 2008, A1, . Location in patent: Page/Page column 51-52
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1026201-45-5 ]

Bromides

Chemical Structure| 749849-14-7

[ 749849-14-7 ]

6-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid

Similarity: 0.84

Chemical Structure| 1019021-93-2

[ 1019021-93-2 ]

7-Bromoimidazo[1,2-a]pyridine-3-carboxylic acid

Similarity: 0.78

Chemical Structure| 944896-42-8

[ 944896-42-8 ]

6-Bromoimidazo[1,2-a]pyridine-3-carboxylic acid

Similarity: 0.76

Chemical Structure| 143982-54-1

[ 143982-54-1 ]

Ethyl 3-bromoimidazo[1,2-a]pyridine-2-carboxylate

Similarity: 0.75

Chemical Structure| 1260784-00-6

[ 1260784-00-6 ]

6-Bromo-8-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid

Similarity: 0.75

Carboxylic Acids

Chemical Structure| 749849-14-7

[ 749849-14-7 ]

6-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid

Similarity: 0.84

Chemical Structure| 64951-08-2

[ 64951-08-2 ]

Imidazo[1,2-a]pyridine-2-carboxylic acid

Similarity: 0.84

Chemical Structure| 88751-06-8

[ 88751-06-8 ]

5-Methylimidazo[1,2-a]pyridine-2-carboxylic acid

Similarity: 0.83

Chemical Structure| 1019021-93-2

[ 1019021-93-2 ]

7-Bromoimidazo[1,2-a]pyridine-3-carboxylic acid

Similarity: 0.78

Chemical Structure| 80353-93-1

[ 80353-93-1 ]

6-Methylimidazo[1,2-a]pyridine-2-carboxylic acid

Similarity: 0.78

Related Parent Nucleus of
[ 1026201-45-5 ]

Other Aromatic Heterocycles

Chemical Structure| 749849-14-7

[ 749849-14-7 ]

6-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid

Similarity: 0.84

Chemical Structure| 64951-08-2

[ 64951-08-2 ]

Imidazo[1,2-a]pyridine-2-carboxylic acid

Similarity: 0.84

Chemical Structure| 88751-06-8

[ 88751-06-8 ]

5-Methylimidazo[1,2-a]pyridine-2-carboxylic acid

Similarity: 0.83

Chemical Structure| 158980-21-3

[ 158980-21-3 ]

Ethyl 6-aminoimidazo[1,2-a]pyridine-2-carboxylate

Similarity: 0.78

Chemical Structure| 1019021-93-2

[ 1019021-93-2 ]

7-Bromoimidazo[1,2-a]pyridine-3-carboxylic acid

Similarity: 0.78