![CAS 2412985-61-4 7H-Pyrrolo[2,3-c]pyridin-7-one, 4-bromo-1,6-dihydro-1,6-dimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2412985-61-4.gif)
CAS RN: 2412985-61-4
7H-Pyrrolo[2,3-c]pyridin-7-one, 4-bromo-1,6-dihydro-1,6-dimethyl-
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.20260123 | 25mg / 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2412985-61-4
- Purity/Analytical Methods: >99.0%
2412985-61-4 / 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one
Basic Information
CAS
2412985-61-4
Multi CAS
No
Molecular Formula
C9H9BrN2O
Molecular Weight
241.080000
Exact Mass
239.989830
SMILES
CN1C=CC2=C1C(=O)N(C=C2Br)C
InChI
InChI=1S/C9H9BrN2O/c1-11-4-3-6-7(10)5-12(2)9(13)8(6)11/h3-5H,1-2H3
InChIKey
PLISEBCBWDRHHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
3
Molar refractivity
55.86
TPSA
26.93
LogP / Solubility
WLOGP
1.64
MLOGP
1.45
XLogP3
1
Consensus LogP
1.36
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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