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: 5ml
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 5ml | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
621-70-5 / 2,3-di(hexanoyloxy)propyl hexanoate
Basic Information
CAS
621-70-5
Multi CAS
No
Molecular Formula
C21H38O6
Molecular Weight
386.500000
Exact Mass
386.266839
InChI
InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
InChIKey
MAYCICSNZYXLHB-UHFFFAOYSA-N
Physical Properties
Melting Point
-25 °C
Boiling Point
244.00 °C. @ 28.00 mm Hg
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.86
Rotatable bonds
17
H-bond acceptors
6
Molar refractivity
104.22
TPSA
78.9
LogP / Solubility
WLOGP
4.73
MLOGP
4.18
XLogP3
5.7
Consensus LogP
4.87
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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