CAS RN: 2056887-68-2
(2R)-ethyl 2-hydroxy-3-(2-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)propanoate
- Product code: SSC-096884
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 | Shenzhen | Inquiry |
2056887-68-2 / ethyl (2R)-2-hydroxy-3-[2-(oxan-2-yloxy)phenyl]propanoate
Basic Information
CAS
2056887-68-2
Multi CAS
No
Molecular Formula
C16H22O5
Molecular Weight
294.340000
Exact Mass
294.146724
SMILES
CCOC(=O)[C@@H](CC1=CC=CC=C1OC2CCCCO2)O
InChI
InChI=1S/C16H22O5/c1-2-19-16(18)13(17)11-12-7-3-4-8-14(12)21-15-9-5-6-10-20-15/h3-4,7-8,13,15,17H,2,5-6,9-11H2,1H3/t13-,15?/m1/s1
InChIKey
ZTSJNUOXVUPCDZ-AFYYWNPRSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77
TPSA
64.99
LogP / Solubility
WLOGP
2.06
MLOGP
1.82
XLogP3
2.7
Consensus LogP
2.19
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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