CAS RN: 1296950-96-3
6-BroMoquinoline-3-carboxaMide
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.20251228 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1296950-96-3
- Purity/Analytical Methods: >99.0%
1296950-96-3 / 6-bromoquinoline-3-carboxamide
Basic Information
CAS
1296950-96-3
Multi CAS
No
Molecular Formula
C10H7BrN2O
Molecular Weight
251.080000
Exact Mass
249.974180
SMILES
C1=CC2=NC=C(C=C2C=C1Br)C(=O)N
InChI
InChI=1S/C10H7BrN2O/c11-8-1-2-9-6(4-8)3-7(5-13-9)10(12)14/h1-5H,(H2,12,14)
InChIKey
DKTGQKFNZHZSQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.96
TPSA
55.98
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
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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