CAS RN: 2428400-73-9
Nonadecanoic acid, 19-bromo-, 1,1-dimethylethyl ester
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.20250811 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2428400-73-9
- Purity/Analytical Methods: >99.0%
2428400-73-9 / tert-butyl 19-bromononadecanoate
Basic Information
CAS
2428400-73-9
Multi CAS
No
Molecular Formula
C23H45BrO2
Molecular Weight
433.500000
Exact Mass
432.260290
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCBr
InChI
InChI=1S/C23H45BrO2/c1-23(2,3)26-22(25)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-24/h4-21H2,1-3H3
InChIKey
LVLFJOHSKXIMKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.96
Rotatable bonds
18
H-bond acceptors
2
Molar refractivity
118.13
TPSA
26.3
LogP / Solubility
WLOGP
8.35
MLOGP
7.38
XLogP3
9.9
Consensus LogP
8.54
Log S (ESOL)
-6.6
Class (ESOL)
Insoluble
Log S (Ali)
-9.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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