CAS RN: 1261671-86-6
1-Naphthalenecarbonitrile, 8-bromo-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260325 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1261671-86-6
- Purity/Analytical Methods: >99.0%
1261671-86-6 / 8-bromonaphthalene-1-carbonitrile
Basic Information
CAS
1261671-86-6
Multi CAS
No
Molecular Formula
C11H6BrN
Molecular Weight
232.080000
Exact Mass
230.968360
SMILES
C1=CC2=C(C(=C1)C#N)C(=CC=C2)Br
InChI
InChI=1S/C11H6BrN/c12-10-6-2-4-8-3-1-5-9(7-13)11(8)10/h1-6H
InChIKey
NBDRWCNQCJIOFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
56.36
TPSA
23.79
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
3.6
Consensus LogP
3.38
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-1.67
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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