![CAS 2091796-77-7 methyl 3-bromo-1H-pyrrolo[2,3-c]pyridine-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2091796-77-7.png)
CAS RN: 2091796-77-7
methyl 3-bromo-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260224 | 100mg / 500mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2091796-77-7
- Purity/Analytical Methods: >99.0%
2091796-77-7 / methyl 3-bromo-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
Basic Information
CAS
2091796-77-7
Multi CAS
No
Molecular Formula
C9H7BrN2O2
Molecular Weight
255.070000
Exact Mass
253.969090
SMILES
COC(=O)C1=NC=C2C(=C1)C(=CN2)Br
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)7-2-5-6(10)3-11-8(5)4-12-7/h2-4,11H,1H3
InChIKey
XYCDHNMLSSCYOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.13
TPSA
54.98
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
1.9
Consensus LogP
1.96
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.78
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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