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 |
100921-72-0 / furan-2-yl 2,2-dimethylpropanoate
furan-2-yl 2,2-dimethylpropanoate | 2-FURYL 2,2-DIMETHYLPROPIONATE | 2-furyl pivalate
Basic Information
CAS
100921-72-0
Multi CAS
No
Molecular Formula
C9H12O3
Molecular Weight
168.190000
Exact Mass
168.078644
SMILES
CC(C)(C)C(=O)OC1=CC=CO1
InChI
InChI=1S/C9H12O3/c1-9(2,3)8(10)12-7-5-4-6-11-7/h4-6H,1-3H3
InChIKey
OAHLKGAYIMZHDH-UHFFFAOYSA-N
Synonyms
furan-2-yl 2,2-dimethylpropanoate
2-FURYL 2,2-DIMETHYLPROPIONATE
2-furyl pivalate
Furan-2-yl pivalate
2-TRIMETHYLACETOXYFURAN
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
43.8
TPSA
39.44
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
2.5
Consensus LogP
2.23
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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