CAS RN: 879360-14-2
Decahydro-1,4-naphthalenedicarboxylic Acid (mixture of isomers)
- Product code: SSC-198312
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥96%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥96% | 0 Out of Stock | Beijing | Inquiry |
879360-14-2 / 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
Basic Information
CAS
879360-14-2
Multi CAS
No
Molecular Formula
C12H18O4
Molecular Weight
226.270000
Exact Mass
226.120509
InChI
InChI=1S/C12H18O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h7-10H,1-6H2,(H,13,14)(H,15,16)
InChIKey
FEMXBCRRAJLQAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.93
TPSA
74.6
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
2.2
Consensus LogP
1.98
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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