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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
1117-19-7 / dipropyl propanedioate
Dipropyl malonate | DTXSID90333753 | RefChem:589081
Basic Information
CAS
1117-19-7
Multi CAS
No
Molecular Formula
C9H16O4
Molecular Weight
188.220000
Exact Mass
188.104859
SMILES
CCCOC(=O)CC(=O)OCCC
InChI
InChI=1S/C9H16O4/c1-3-5-12-8(10)7-9(11)13-6-4-2/h3-7H2,1-2H3
InChIKey
LWIWFCDNJNZEKB-UHFFFAOYSA-N
Synonyms
Dipropyl malonate
DTXSID90333753
RefChem:589081
DTXCID00284843
678-589-4
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
47.12
TPSA
52.6
LogP / Solubility
WLOGP
1.28
MLOGP
1.13
XLogP3
2
Consensus LogP
1.47
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-2.96
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
1.5
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
