CAS RN: 1199580-32-9
Octadecanoic acid, 18-bromo-, 1,1-dimethylethyl ester
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260326 | 100mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan | Inquiry |
| Batchno.20251225 | 10g | In stock | Shanghai | Inquiry |
| Batchno.20251102 | 1g | In stock | Shanghai, Tianjin | Inquiry |
| Batchno.20260626 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250413 | 25g | In stock | Shanghai | Inquiry |
| Batchno.20250427 | 5g | In stock | Shanghai, Wuhan, Chengdu | Inquiry |
- Product code: starshine_CAS1199580-32-9
- Purity/Analytical Methods: >99.0%
1199580-32-9 / tert-butyl 18-bromooctadecanoate
tert-butyl 18-bromooctadecanoate | MFCD31727993 | tert-butyl18-bromooctadecanoate
Basic Information
CAS
1199580-32-9
Multi CAS
No
Molecular Formula
C22H43BrO2
Molecular Weight
419.500000
Exact Mass
418.244640
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCBr
InChI
InChI=1S/C22H43BrO2/c1-22(2,3)25-21(24)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-23/h4-20H2,1-3H3
InChIKey
PBYCNMDVJHOWES-UHFFFAOYSA-N
Synonyms
tert-butyl 18-bromooctadecanoate
MFCD31727993
tert-butyl18-bromooctadecanoate
BS-45254
F71510
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.95
Rotatable bonds
17
H-bond acceptors
2
Molar refractivity
113.51
TPSA
26.3
LogP / Solubility
WLOGP
7.96
MLOGP
7.04
XLogP3
9.4
Consensus LogP
8.13
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-8.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.04
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)
0.38
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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