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 |
101563-78-4 / 4-benzoyl-5-methyloxolan-2-one
4-Benzoyl-5-methyldihydrofuran-2(3H)-one | 4-benzoyl-5-methyloxolan-2-one | MFCD28348658
Basic Information
CAS
101563-78-4
Multi CAS
No
Molecular Formula
C12H12O3
Molecular Weight
204.220000
Exact Mass
204.078644
SMILES
CC1C(CC(=O)O1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H12O3/c1-8-10(7-11(13)15-8)12(14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKey
VIPSLPMDEOPEDM-UHFFFAOYSA-N
Synonyms
4-Benzoyl-5-methyldihydrofuran-2(3H)-one
4-benzoyl-5-methyloxolan-2-one
MFCD28348658
2(3H)-Furanone, 4-benzoyldihydro-5-methyl-
AKOS027256667
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.43
TPSA
43.37
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.6
Consensus LogP
1.67
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
