CAS RN: 2098787-86-9
2-(2-Hydrazinyl-2-oxoethyl)isoquinolin-2-ium bromide
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.20260105 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2098787-86-9
- Purity/Analytical Methods: >99.0%
2098787-86-9 / 2-isoquinolin-2-ium-2-ylacetohydrazide bromide
Basic Information
CAS
2098787-86-9
Multi CAS
No
Molecular Formula
C11H12BrN3O
Molecular Weight
282.140000
Exact Mass
281.016370
SMILES
C1=CC=C2C=[N+](C=CC2=C1)CC(=O)NN.[Br-]
InChI
InChI=1S/C11H11N3O.BrH/c12-13-11(15)8-14-6-5-9-3-1-2-4-10(9)7-14;/h1-7H,8,12H2;1H
InChIKey
ZUPUZWRZWFIZQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.47
TPSA
59
LogP / Solubility
WLOGP
-2.88
MLOGP
-2.52
XLogP3
-2.88
Consensus LogP
-2.76
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
0.2
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.66
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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