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: 25ml
- 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 |
|---|---|---|---|---|
| 25ml | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
2173-56-0 / pentyl pentanoate
Basic Information
CAS
2173-56-0
Multi CAS
No
Molecular Formula
C10H20O2
Molecular Weight
172.260000
Exact Mass
172.146330
SMILES
CCCCCOC(=O)CCCC
InChI
InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3
InChIKey
FGPPDYNPZTUNIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
50.01
TPSA
26.3
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
3.3
Consensus LogP
2.92
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
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)
-1.7
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
