![CAS 800401-52-9 5-BROMO-1H-PYRROLO[3,2-B]PYRIDINE-2-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/800401-52-9.gif)
CAS RN: 800401-52-9
5-BROMO-1H-PYRROLO[3,2-B]PYRIDINE-2-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250418 | 50mg / 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS800401-52-9
- Purity/Analytical Methods: >99.0%
800401-52-9 / 5-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
Basic Information
CAS
800401-52-9
Multi CAS
No
Molecular Formula
BC8H5O2Rn2
Molecular Weight
241.040000
Exact Mass
239.953440
InChI
InChI=1S/C8H5BrN2O2/c9-7-2-1-4-5(11-7)3-6(10-4)8(12)13/h1-3,10H,(H,12,13)
InChIKey
CZMLLVBNKAZHMK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.75
TPSA
65.98
LogP / Solubility
WLOGP
2.02
MLOGP
1.79
XLogP3
2
Consensus LogP
1.94
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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