CAS RN: 401469-73-6
2-Naphthaleneacetonitrile, 4-broMo-
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.20250212 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS401469-73-6
- Purity/Analytical Methods: >99.0%
401469-73-6 / 2-(4-bromonaphthalen-2-yl)acetonitrile
Basic Information
CAS
401469-73-6
Multi CAS
No
Molecular Formula
BC12H8Rn
Molecular Weight
246.100000
Exact Mass
244.984010
InChI
InChI=1S/C12H8BrN/c13-12-8-9(5-6-14)7-10-3-1-2-4-11(10)12/h1-4,7-8H,5H2
InChIKey
SUMAJOULTIGOOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
60.97
TPSA
23.79
LogP / Solubility
WLOGP
3.67
MLOGP
3.23
XLogP3
3.5
Consensus LogP
3.47
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
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)
-1.62
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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