CAS RN: 255727-66-3
10-Undecenyl 2-bromoisobutyrate
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: LINU908788
255727-66-3 / undec-10-enyl 2-bromo-2-methylpropanoate
Basic Information
CAS
255727-66-3
Multi CAS
No
Molecular Formula
C15H27BrO2
Molecular Weight
319.280000
Exact Mass
318.119440
SMILES
CC(C)(C(=O)OCCCCCCCCCC=C)Br
InChI
InChI=1S/C15H27BrO2/c1-4-5-6-7-8-9-10-11-12-13-18-14(17)15(2,3)16/h4H,1,5-13H2,2-3H3
InChIKey
RHLOSBPISIVGMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.8
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
81.1
TPSA
26.3
LogP / Solubility
WLOGP
5.01
MLOGP
4.42
XLogP3
6
Consensus LogP
5.14
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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