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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1822505-24-7 / ethyl 4-hydroxyoxane-2-carboxylate
Basic Information
CAS
1822505-24-7
Multi CAS
No
Molecular Formula
C8H14O4
Molecular Weight
174.190000
Exact Mass
174.089209
SMILES
CCOC(=O)C1CC(CCO1)O
InChI
InChI=1S/C8H14O4/c1-2-11-8(10)7-5-6(9)3-4-12-7/h6-7,9H,2-5H2,1H3
InChIKey
QTTRVQVEPJZWQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.61
TPSA
55.76
LogP / Solubility
WLOGP
0.09
MLOGP
0.08
XLogP3
0.3
Consensus LogP
0.16
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
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)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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