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: 98.0%
- 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% | 0 Out of Stock | Beijing | Inquiry |
24800-44-0 / 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol
Basic Information
CAS
24800-44-0
Multi CAS
No
Molecular Formula
C9H20O4
Molecular Weight
192.250000
Exact Mass
192.136159
SMILES
CC(CO)OCC(C)OCC(C)O
InChI
InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3
InChIKey
LCZVSXRMYJUNFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.59
TPSA
58.92
LogP / Solubility
WLOGP
0.17
MLOGP
0.15
XLogP3
-0.4
Consensus LogP
-0.03
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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