CAS RN: 1431-37-4
Dihexyl Malonate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-054430
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: 5g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
1431-37-4 / dihexyl propanedioate
Basic Information
CAS
1431-37-4
Multi CAS
No
Molecular Formula
C15H28O4
Molecular Weight
272.380000
Exact Mass
272.198759
SMILES
CCCCCCOC(=O)CC(=O)OCCCCCC
InChI
InChI=1S/C15H28O4/c1-3-5-7-9-11-18-14(16)13-15(17)19-12-10-8-6-4-2/h3-13H2,1-2H3
InChIKey
MQXAJNXSULJYCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.87
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
74.82
TPSA
52.6
LogP / Solubility
WLOGP
3.62
MLOGP
3.2
XLogP3
4.8
Consensus LogP
3.87
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly 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)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
