CAS RN: 231606-35-2
1-(4-BROMOPHENYL)DODECAN-1-ONE
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.20250830 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS231606-35-2
- Purity/Analytical Methods: >99.0%
231606-35-2 / 1-(4-bromophenyl)dodecan-1-one
Basic Information
CAS
231606-35-2
Multi CAS
No
Molecular Formula
C18H27BrO
Molecular Weight
339.300000
Exact Mass
338.124530
SMILES
CCCCCCCCCCCC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C18H27BrO/c1-2-3-4-5-6-7-8-9-10-11-18(20)16-12-14-17(19)15-13-16/h12-15H,2-11H2,1H3
InChIKey
UPXYDTHCXGAAOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
11
H-bond acceptors
1
Molar refractivity
90.32
TPSA
17.07
LogP / Solubility
WLOGP
6.55
MLOGP
5.78
XLogP3
7.5
Consensus LogP
6.61
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.62
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
No
Log Kp (skin permeation)
-0.14
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
1.5
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