CAS RN: 57110-29-9
hexahydro-3-methylphthalic anhydride
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.20250615 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS57110-29-9
- Purity/Analytical Methods: >99.0%
57110-29-9 / 4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
Basic Information
CAS
57110-29-9
Multi CAS
Yes
Molecular Formula
C9H12O3
Molecular Weight
168.190000
Exact Mass
168.078644
InChI
InChI=1S/C9H12O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h5-7H,2-4H2,1H3
InChIKey
QXBYUPMEYVDXIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.78
H-bond acceptors
3
Molar refractivity
41.09
TPSA
43.37
LogP / Solubility
WLOGP
1.12
MLOGP
0.98
XLogP3
1.6
Consensus LogP
1.23
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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