![CAS 21618-92-8 2(3H)-Furanone,5-[(3,4-dihydroxyphenyl)methyl]dihydro-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/21618-92-8.gif)
CAS RN: 21618-92-8
2(3H)-Furanone,5-[(3,4-dihydroxyphenyl)methyl]dihydro-(9CI)
- Product code: SSC-103603
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 | Beijing | Inquiry |
21618-92-8 / 5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
Basic Information
CAS
21618-92-8
Multi CAS
No
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
SMILES
C1CC(=O)OC1CC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2
InChIKey
ZNXXWTPQHVLMQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.59
TPSA
66.76
LogP / Solubility
WLOGP
1.35
MLOGP
1.19
XLogP3
1.5
Consensus LogP
1.35
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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