![CAS 1187830-49-4 Methyl 2-broMo-3-Methyl-3H-iMidazo[4,5-b]pyridin-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1187830-49-4.gif)
CAS RN: 1187830-49-4
Methyl 2-broMo-3-Methyl-3H-iMidazo[4,5-b]pyridin-6-carboxylate
- Product code: SSC-018744
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 | Shanghai | Inquiry |
1187830-49-4 / methyl 2-bromo-3-methylimidazo[4,5-b]pyridine-6-carboxylate
Methyl 2-bromo-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate | methyl 2-bromo-3-methylimidazo[4,5-b]pyridine-6-carboxylate | MFCD11973820
Basic Information
CAS
1187830-49-4
Multi CAS
No
Molecular Formula
C9H8BrN3O2
Molecular Weight
270.080000
Exact Mass
268.979990
SMILES
CN1C2=C(C=C(C=N2)C(=O)OC)N=C1Br
InChI
InChI=1S/C9H8BrN3O2/c1-13-7-6(12-9(13)10)3-5(4-11-7)8(14)15-2/h3-4H,1-2H3
InChIKey
DYRODOOKNCCFGR-UHFFFAOYSA-N
Synonyms
Methyl 2-bromo-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate
methyl 2-bromo-3-methylimidazo[4,5-b]pyridine-6-carboxylate
MFCD11973820
DTXSID60676700
Methyl2-bromo-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
57.55
TPSA
57.01
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.6
Consensus LogP
1.49
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble
ADME
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)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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