CAS RN: 54616-46-5
LIJKCLMUVWTDKS-UHFFFAOYSA-N
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.20250721 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS54616-46-5
- Purity/Analytical Methods: >99.0%
54616-46-5 / 2-iodo-N,N-dimethylbenzamide
Basic Information
CAS
54616-46-5
Multi CAS
No
Molecular Formula
C9H10InO
Molecular Weight
275.090000
Exact Mass
274.980710
InChI
InChI=1S/C9H10INO/c1-11(2)9(12)7-5-3-4-6-8(7)10/h3-6H,1-2H3
InChIKey
LIJKCLMUVWTDKS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.18
TPSA
20.31
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
2.3
Consensus LogP
2.02
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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