![CAS 1228551-75-4 1H-Pyrrolo[2,3-b]pyridine-3-carboxylic acid, 5-broMo-2-Methyl-, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228551-75-4.gif)
CAS RN: 1228551-75-4
1H-Pyrrolo[2,3-b]pyridine-3-carboxylic acid, 5-broMo-2-Methyl-, Methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250127 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1228551-75-4
- Purity/Analytical Methods: >99.0%
1228551-75-4 / methyl 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
Basic Information
CAS
1228551-75-4
Multi CAS
No
Molecular Formula
C10H9BrN2O2
Molecular Weight
269.090000
Exact Mass
267.984740
SMILES
CC1=C(C2=C(N1)N=CC(=C2)Br)C(=O)OC
InChI
InChI=1S/C10H9BrN2O2/c1-5-8(10(14)15-2)7-3-6(11)4-12-9(7)13-5/h3-4H,1-2H3,(H,12,13)
InChIKey
RIFRVMNEWZZKRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.87
TPSA
54.98
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
2.3
Consensus LogP
2.29
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
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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