CAS RN: 3068-03-9
Dimethyl Decahydro-1,4-naphthalenedicarboxylate (mixture of isomers)
- Product code: SSC-135535
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Beijing | Inquiry |
3068-03-9 / dimethyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
Basic Information
CAS
3068-03-9
Multi CAS
No
Molecular Formula
C14H22O4
Molecular Weight
254.320000
Exact Mass
254.151809
InChI
InChI=1S/C14H22O4/c1-17-13(15)11-7-8-12(14(16)18-2)10-6-4-3-5-9(10)11/h9-12H,3-8H2,1-2H3
InChIKey
ZBJLWSVNFCKFTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
65.69
TPSA
52.6
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
2.9
Consensus LogP
2.32
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
Customers Also Viewed
-
-
-
-
-
Isopropyl 2-(3-Nitrobenzylidene)-3-oxobutanoate
- CAS RN: 39562-25-9
- Product Code: SSC-147238
-
