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: 5g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
87-55-8 / (2-methyl-5-oxocyclopenten-1-yl) propanoate
Basic Information
CAS
87-55-8
Multi CAS
Yes
Molecular Formula
C9H12O3
Molecular Weight
168.190000
Exact Mass
168.078644
InChI
InChI=1S/C9H12O3/c1-3-8(11)12-9-6(2)4-5-7(9)10/h3-5H2,1-2H3
InChIKey
NKRMCRMCMGRKHS-UHFFFAOYSA-N
Physical Properties
Density
1.092-1.097 (20°)
Physical Description
Colourless to yellow liquid; Creamy carmellic buttery aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.32
TPSA
43.37
LogP / Solubility
WLOGP
1.58
MLOGP
1.38
XLogP3
0.9
Consensus LogP
1.29
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
