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 |
14697-46-2 / pentane-1,2,5-triol
Basic Information
CAS
14697-46-2
Multi CAS
No
Molecular Formula
C5H12O3
Molecular Weight
120.150000
Exact Mass
120.078644
SMILES
C(CC(CO)O)CO
InChI
InChI=1S/C5H12O3/c6-3-1-2-5(8)4-7/h5-8H,1-4H2
InChIKey
WEAYWASEBDOLRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
29.41
TPSA
60.69
LogP / Solubility
WLOGP
-0.89
MLOGP
-0.79
XLogP3
-1
Consensus LogP
-0.89
Log S (ESOL)
0.24
Class (ESOL)
Highly soluble
Log S (Ali)
0.1
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.18
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
