![CAS 1021919-65-2 3H-IMidazo[4,5-b]pyridine-3-carboxylic acid, 6-broMo-1,2-dihydro-2-oxo-, 1,1-diMethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1021919-65-2.gif)
CAS RN: 1021919-65-2
3H-IMidazo[4,5-b]pyridine-3-carboxylic acid, 6-broMo-1,2-dihydro-2-oxo-, 1,1-diMethylethyl ester
- Product code: SSC-003467
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1021919-65-2 / tert-butyl 6-bromo-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxylate
tert-Butyl 6-bromo-2-oxo-1H-imidazo[4,5-b]pyridine-3(2H)-carboxylate | tert-butyl 6-bromo-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxylate | tert-Butyl 6-bromo-2-oxo-1,2-dihydro-3H-imidazo[4,5-b]pyridine-3-carboxylate
Basic Information
CAS
1021919-65-2
Multi CAS
No
Molecular Formula
C11H12BrN3O3
Molecular Weight
314.140000
Exact Mass
313.006200
SMILES
CC(C)(C)OC(=O)N1C2=C(C=C(C=N2)Br)NC1=O
InChI
InChI=1S/C11H12BrN3O3/c1-11(2,3)18-10(17)15-8-7(14-9(15)16)4-6(12)5-13-8/h4-5H,1-3H3,(H,14,16)
InChIKey
SBWRCBWUEGILPU-UHFFFAOYSA-N
Synonyms
tert-Butyl 6-bromo-2-oxo-1H-imidazo[4,5-b]pyridine-3(2H)-carboxylate
tert-butyl 6-bromo-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxylate
tert-Butyl 6-bromo-2-oxo-1,2-dihydro-3H-imidazo[4,5-b]pyridine-3-carboxylate
MFCD13183288
SCHEMBL481847
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.69
TPSA
76.98
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
1.9
Consensus LogP
2.06
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble
ADME
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 1021923-54-5 7-BroMo-3-(trifluoroMethyl)-[1,2,4]triazolo[4,3-a]pyridine molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
7-BroMo-3-(trifluoroMethyl)-[1,2,4]triazolo[4,3-a]pyridine
- CAS RN: 1021923-54-5
- Product Code: SSC-003468
-
Venlafaxine N-Oxide Impurity
- CAS RN: 1021933-95-8
- Product Code: starshine_CAS1021933-95-8
- Purity/Analytical method: >99.0%
-
(S)-O-Desmethyl Venlafaxine N-Oxide
- CAS RN: 1021934-03-1
- Product Code: starshine_CAS1021934-03-1
- Purity/Analytical method: >99.0%
-
2-(Boc-amino)-3-(piperidin-4-yl)-propionic acid
- CAS RN: 1021943-61-2
- Product Code: SSC-003471
-
3-O-Methyltirotundin
- CAS RN: 1021945-29-8
- Product Code: starshine_CAS1021945-29-8
- Purity/Analytical method: >99.0%
-
![CAS 1021923-54-5 7-BroMo-3-(trifluoroMethyl)-[1,2,4]triazolo[4,3-a]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1021923-54-5.gif)
![CAS 1021949-47-2 5-[1-(2,3-DiMethylphenyl)ethenyl]iMidazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1021949-47-2.gif)