CAS RN: 142826-45-7
(2,7-Octadien-1-yl)succinic Anhydride
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTO0244
142826-45-7 / 3-octa-2,7-dienyloxolane-2,5-dione
Basic Information
CAS
142826-45-7
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
SMILES
C=CCCCC=CCC1CC(=O)OC1=O
InChI
InChI=1S/C12H16O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h2,6-7,10H,1,3-5,8-9H2
InChIKey
XPIQJMUYUKAKNX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
57.01
TPSA
43.37
LogP / Solubility
WLOGP
2.38
MLOGP
2.09
XLogP3
2.5
Consensus LogP
2.32
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.71
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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